RMG Output

Species (988)


IndexThermo
H298 (kcal/mol), S298 (cal/mol*K), Cp (cal/mol*K)		StructureLabelSMILESMW
(g/mol)
23.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.10 27.42 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 H(23) H(23) [H] 1.01
24.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 49.02 7.02 7.43 8.35 8.73
Thermo library: primaryThermoLibrary
 O2(24) O2(24) [O][O] 32.00
25.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
59.57 38.49 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 O(25) O(25) [O] 16.00
26.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.86 43.96 6.95 6.95 7.24 7.72
Thermo library: primaryThermoLibrary
 OH(26) OH(26) [OH] 17.01
27.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 37.01 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 Ar(27) Ar(27) [Ar] 39.35
28.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 30.15 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 He(28) He(28) [He] 4.00
29.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.85 54.68 8.38 9.36 11.30 12.27
Thermo library: thermo_DFT_CCSDTF12_BAC
 HO2(29) HO2(29) [O]O 33.01
30.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.58 55.93 9.91 11.66 14.67 16.27
Thermo library: thermo_DFT_CCSDTF12_BAC
 H2O2(30) H2O2(30) OO 34.01
33.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.02 52.21 8.27 9.18 11.36 12.46
Thermo library: thermo_DFT_CCSDTF12_BAC
 HCO(33) HCO(33) [CH]=O 29.02
34.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.68 63.72 10.62 13.06 20.96 23.48
Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCOJ) + radical(OCOJ)
 CH2O2(34) CH2O2(34) [O]C[O] 46.03
35.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.36 61.15 11.42 13.84 17.19 18.48
Thermo library: thermo_DFT_CCSDTF12_BAC
 CHO2(35) CHO2(35) [O]C=O 45.02
36.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.80 60.25 11.24 13.94 16.88 17.95
Thermo library: thermo_DFT_CCSDTF12_BAC
 HOCO(36) HOCO(36) O=[C]O 45.02
37.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
102.54 45.20 8.09 8.63 10.51 11.83
Thermo library: primaryThermoLibrary
 CH2(S)(37) CH2(S)(37) [CH2] 14.03
38.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.15 46.48 9.32 10.82 14.03 16.19
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH3(38) CH3(38) [CH3] 15.03
39.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.86 54.47 9.91 13.18 19.00 21.89
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH3O(39) CH3O(39) C[O] 31.03
40.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.84 58.18 11.47 14.24 18.67 20.93
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH2OH(40) CH2OH(40) [CH2]O 31.03
42.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.57 73.43 17.83 24.58 33.44 37.07
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(CsJOCH3)
 C2H4O2(42) C2H4O2(42) [CH2]OC[O] 60.05
43.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.97 76.85 20.66 25.96 32.08 35.38
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsHHH) + radical(OCJO) + radical(CsJOCH3)
 C2H4O2(43) C2H4O2(43) [CH2]O[CH]O 60.05
44.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.26 70.12 17.12 22.82 30.65 33.22
Thermo library: DFT_QCI_thermo
 C2H3O2(44) C2H3O2(44) [CH2]OC=O 59.04
45.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.62 70.50 15.21 20.16 28.37 31.69
Thermo library: DFT_QCI_thermo
 CH3OCO(45) CH3OCO(45) CO[C]=O 59.04
47.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.56 64.47 13.23 18.08 24.00 26.87
Thermo library: DFT_QCI_thermo
 HOCH2O(47) HOCH2O(47) [O]CO 47.03
48.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.52 29.54 12.97 18.28 25.32 28.79
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(CsJOOH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 CH3O2X(48) CH3O2X(48) OOC[Pt] 47.03
54.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-96.43 26.40 11.59 16.86 23.03 25.42
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2NR)*)
 CH2O2X(54) CH2O2X(54) O=CO.[Pt] 46.03
56.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-118.99 23.08 16.44 24.76 36.52 41.21
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
 SX(56) SX(56) COC([Pt])O[Pt] 60.05
58.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.26 37.77 14.80 21.51 31.44 35.46
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(58) SX(58) COC(=O)[Pt] 59.04
59.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-81.75 40.17 16.78 23.70 34.97 39.28
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111((CR3OR)*)
 SX(59) SX(59) COC=O.[Pt] 60.05
64.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.03 66.94 16.50 18.62 23.18 24.97
Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCJO)
 CH3O2(64) CH3O2(64) O[CH]O 47.03
65.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.81 73.60 20.95 27.45 35.59 39.91
Thermo library: DFT_QCI_thermo
 C2H5O2(65) C2H5O2(65) CO[CH]O 61.06
66.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.16 74.16 17.39 24.59 35.59 40.71
Thermo library: DFT_QCI_thermo
 C2H5O2(66) C2H5O2(66) COC[O] 61.06
67.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-112.33 77.23 16.66 21.77 28.88 31.07
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-
OdOsH) + group(Cds-OdOsH)
 C2H2O3(67) C2H2O3(67) O=COC=O 74.04
68.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.87 78.56 18.46 23.10 31.32 33.42
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(O2s-CsCs) + group(Cds-OdOsH) + group(CsJ2_singlet-CsH)
 C2H2O3(68) C2H2O3(68) [C-]=[O+]OC=O 74.04
69.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.87 78.56 18.46 23.10 31.32 33.42
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(O2s-CsCs) + group(Cds-OdOsH) + group(CsJ2_singlet-CsH)
 C2H2O3(69) C2H2O3(69) O=CO[C-]=[OH+] 74.04
70.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.04 68.75 17.61 25.51 33.91 37.24
Thermo library: DFT_QCI_thermo
 C2H4O2(70) C2H4O2(70) O=CCO 60.05
71.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-109.27 82.88 21.49 30.67 43.70 48.26
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-OdOsH)
 C3H4O3(71) C3H4O3(71) O=CCOC=O 88.06
72.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.75 82.24 20.55 24.21 28.04 27.69
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)O2s)
+ radical(C=OC=OOJ) + radical(C=OC=OOJ)
 C2O4(72) C2O4(72) [O]C(=O)C([O])=O 88.02
73.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.26 83.35 19.75 23.60 26.48 27.19
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Cds-OdOsH) + radical(OC=OOJ) +
radical((O)CJOC)
 C2O4(73) C2O4(73) [O]C(=O)O[C]=O 88.02
74.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.42 75.46 20.72 29.77 35.34 36.45
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) + radical((O)CJOC)
+ radical((O)CJOC)
 C2O4(74) C2O4(74) O=[C]OO[C]=O 88.02
75.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.93 78.00 16.73 21.91 30.72 34.34
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + radical(C=OCOJ) + radical(CCOJ)
 C2H2O3(75) C2H2O3(75) [O]CC([O])=O 74.04
76.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.77 75.17 18.46 24.55 30.93 33.04
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(OC=OOJ) +
radical(CsJOC(O))
 C2H2O3(76) C2H2O3(76) [CH2]OC([O])=O 74.04
77.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.42 73.96 17.92 24.55 32.63 35.28
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCOJ) + radical((O)CJOC)
 C2H2O3(77) C2H2O3(77) [O]CO[C]=O 74.04
78.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.87 73.65 20.04 27.78 35.27 37.70
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-OsHHH) + group(Cds-OdOsH) + radical(CsJOOC) + radical((O)CJOC)
 C2H2O3(78) C2H2O3(78) [CH2]OO[C]=O 74.04
79.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.68 89.72 20.23 25.71 35.02 38.36
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cds-OdCsOs) + radical(C=OCOJ)
+ radical(CCOJ)
 C2H2O4(79) C2H2O4(79) [O]C(=O)C([O])O 90.03
80.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.22 84.19 22.80 29.30 35.49 37.76
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs) + radical(OC=OOJ) +
radical(OCJO)
 C2H2O4(80) C2H2O4(80) [O]C(=O)O[CH]O 90.03
81.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.00 88.95 20.28 24.15 34.87 37.51
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cds-OdOsH) + radical(OCOJ) +
radical((O)CJOC)
 C2H2O4(81) C2H2O4(81) [O]C(O)O[C]=O 90.03
82.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.22 84.11 25.70 33.65 40.00 41.56
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCJO) +
radical((O)CJOC)
 C2H2O4(82) C2H2O4(82) O=[C]OO[CH]O 90.03
83.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-147.68 77.51 19.62 31.37 41.81 44.55
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH)
 C2H2O4(83) C2H2O4(83) O=COOC=O 90.03
84.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-168.45 84.33 21.27 28.20 34.77 36.33
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Cds-OdOsH)
 C2H2O4(84) C2H2O4(84) O=COC(=O)O 90.03
85.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.66 74.80 20.07 30.00 38.88 42.91
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-OsOsHH) + group(Cds-OdOsH)
 C2H4O3(85) C2H4O3(85) O=COCO 76.05
86.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-136.76 77.84 20.39 27.90 37.99 42.20
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs)
 C2H4O3(86) C2H4O3(86) O=C(O)CO 76.05
87.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-166.23 84.04 24.39 37.41 50.66 55.32
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-Cs(Cds-O2d)) + group(Cs-OsOsHH) + group(Cds-OdOsH) + group(Cds-OdOsH)
 C3H4O4(87) C3H4O4(87) O=COCOC=O 104.06
88.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-172.32 88.46 24.72 35.31 49.86 54.59
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + group(Cds-
OdOsH)
 C3H4O4(88) C3H4O4(88) O=COCC(=O)O 104.06
89.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-70.01 97.19 24.67 33.42 47.49 52.78
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cs-OsHHH) + group(Cds-OdCsOs)
+ radical(C=OCOJ) + radical(CCOJ)
 C3H4O4(89) C3H4O4(89) COC([O])C([O])=O 104.06
90.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-77.56 91.66 27.67 36.88 47.90 52.32
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsOs) +
radical(OC=OOJ) + radical(OCJO)
 C3H4O4(90) C3H4O4(90) CO[CH]OC([O])=O 104.06
91.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.34 96.42 25.20 31.63 47.37 52.03
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(OCOJ) + radical((O)CJOC)
 C3H4O4(91) C3H4O4(91) COC([O])O[C]=O 104.06
92.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.55 91.58 30.55 41.23 52.42 56.11
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsH)
+ radical(OCJO) + radical((O)CJOC)
 C3H4O4(92) C3H4O4(92) CO[CH]OO[C]=O 104.06
93.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-123.03 31.49 14.47 19.72 24.61 26.32
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + radical(OC=OOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R)
 CHO3X(93) CHO3X(93) O=C(O)O[Pt] 61.02
94.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.58 33.49 17.48 21.76 25.32 27.13
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 CHO3X(94) CHO3X(94) O=C([Pt])OO 61.02
95.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.78 41.50 18.45 23.69 29.60 30.86
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) + radical(C=OC=OOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 C2HO3X(95) C2HO3X(95) O=CC(=O)O[Pt] 73.03
96.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-106.84 44.85 16.79 22.32 28.72 30.77
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 C2HO3X(96) C2HO3X(96) O=COC(=O)[Pt] 73.03
97.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-145.26 50.49 20.35 26.52 32.47 34.08
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical(OC=OOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R)
 C2HO4X(97) C2HO4X(97) O=COC(=O)O[Pt] 89.03
98.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-142.19 43.75 19.77 31.92 41.68 44.26
Gas phase thermo from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3)
 C2HO4X(98) C2HO4X(98) O=COOC(=O)[Pt] 89.03
99.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-145.11 47.28 22.36 28.89 35.63 36.78
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)O2s) + radical(C=OC=OOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R)
 C2HO4X(99) C2HO4X(99) O=C(O)C(=O)O[Pt] 89.03
100.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-162.96 50.57 21.42 28.76 34.61 36.06
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3)
 SX(100) SX(100) O=C(O)OC(=O)[Pt] 89.03
101.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-118.22 40.66 18.65 26.31 36.28 40.32
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(OC=OOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(101) SX(101) COC(=O)O[Pt] 75.04
102.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-84.00 41.74 19.94 29.96 41.04 45.07
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(102) SX(102) COOC(=O)[Pt] 75.04
103.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-163.59 46.69 23.78 34.76 42.49 45.93
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs)
+ radical(OC=OOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(103) SX(103) O=C(O[Pt])OCO 91.04
104.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-129.37 47.77 25.08 38.41 47.27 50.68
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(104) SX(104) O=C([Pt])OOCO 91.04
105.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.14 78.34 17.07 21.09 31.72 36.46
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) + radical(CCOJ)
 S(105) S(105) [O]CC[O] 60.05
106.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
63.33 70.60 18.83 25.17 33.58 37.56
Thermo library: DFT_QCI_thermo + radical(CsJOOC) + radical(CsJOOC)
 S(106) S(106) [CH2]OO[CH2] 60.05
107.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.37 61.56 16.10 22.22 33.04 37.97
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + ring(12dioxetane)
 S(107) S(107) C1COO1 60.05
108.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.20 54.05 15.73 28.46 35.73 39.67
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(Cs-OsOsHH) + group(Cs-OsOsHH) + ring(Cyclobutane)
 S(108) S(108) C1OCO1 60.05
109.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.14 89.98 20.85 25.76 36.35 40.63
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CCOJ)
 S(109) S(109) [O]CC([O])O 76.05
110.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.18 81.48 23.27 30.56 38.52 41.73
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) + radical(OCOJ) +
radical(OCJO)
 S(110) S(110) [O]CO[CH]O 76.05
111.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.01 88.42 20.19 24.17 35.71 39.30
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + radical(OCOJ) +
radical(CsJOCH3)
 S(111) S(111) [CH2]OC([O])O 76.05
112.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.07 82.30 24.91 31.86 39.62 42.93
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO) +
radical(CsJOOC)
 S(112) S(112) [CH2]OO[CH]O 76.05
113.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.66 71.82 19.86 26.91 37.64 42.18
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + ring(12dioxetane)
 S(113) S(113) OC1COO1 76.05
114.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.78 70.41 18.11 28.01 38.12 41.85
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) + ring(Cyclobutane)
 S(114) S(114) OC1OCO1 76.05
115.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.49 75.50 19.79 29.40 41.18 45.35
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-OsHHH) + group(Cds-OdOsH)
 S(115) S(115) COOC=O 76.05
116.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.48 97.45 25.76 33.25 48.85 55.15
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-OsHHH) +
radical(CCOJ) + radical(CCOJ)
 S(116) S(116) COC([O])C[O] 90.08
117.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.52 88.96 28.13 38.14 50.92 56.29
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(OCJO)
 S(117) S(117) CO[CH]OC[O] 90.08
118.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.34 95.89 25.10 31.65 48.21 53.82
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CsJOCH3)
 S(118) S(118) [CH2]OC([O])OC 90.08
119.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.74 89.78 29.83 39.36 52.11 57.47
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cs-OsHHH) +
radical(OCJO) + radical(CsJOOC)
 S(119) S(119) [CH2]OO[CH]OC 90.08
120.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.99 79.29 24.67 34.48 50.09 56.73
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-OsHHH) +
ring(12dioxetane)
 S(120) S(120) COC1COO1 90.08
121.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-92.11 77.89 23.04 35.47 50.69 56.34
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsCs) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
ring(Cyclobutane)
 S(121) S(121) COC1OCO1 90.08
122.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.81 29.48 17.88 24.40 32.66 36.17
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*CR3)
 SX(122) SX(122) O=CCO[Pt] 59.04
123.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.41 41.10 18.50 27.53 38.50 42.22
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(123) SX(123) O=COCO[Pt] 75.04
124.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-84.90 41.95 19.10 29.94 41.61 45.51
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) + radical(CsJOOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(124) SX(124) O=COOC[Pt] 75.04
125.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-99.23 37.86 20.94 27.90 37.48 41.57
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) +
radical(C=OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*CR3)
 SX(125) SX(125) O=C(O)CO[Pt] 75.04
126.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-137.43 34.02 21.37 30.56 39.31 42.04
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) +
radical(CsJOC(O)). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR)
 SX(126) SX(126) O=C(O)OC[Pt] 75.04
127.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-70.02 40.27 18.51 26.77 38.23 43.60
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R)
 SX(127) SX(127) COCO[Pt] 61.06
128.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.55 38.68 18.72 27.36 39.32 44.94
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CsJOOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(128) SX(128) COOC[Pt] 61.06
129.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-115.55 43.99 24.24 36.04 45.47 49.92
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(129) SX(129) OCOCO[Pt] 77.06
130.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.07 45.96 24.40 36.42 47.18 51.93
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(CsJOOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(130) SX(130) OCOOC[Pt] 77.06
131.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.43 98.86 24.63 30.43 40.98 44.79
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
radical(CCOJ) + radical(CCOJ)
 S(131) S(131) [O]C(O)C([O])O 92.05
132.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.76 96.47 25.62 30.17 40.75 43.97
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) +
radical(OCOJ) + radical(OCJO)
 S(132) S(132) [O]C(O)O[CH]O 92.05
133.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.02 92.75 30.50 37.84 44.17 46.86
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(OCJO) + radical(OCJO)
 S(133) S(133) O[CH]OO[CH]O 92.05
134.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.94 79.32 23.60 31.64 42.19 46.32
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
ring(12dioxetane)
 S(134) S(134) OC1OOC1O 92.05
135.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-142.36 81.27 20.35 27.81 40.31 44.26
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsOsH) +
ring(Cyclobutane)
 S(135) S(135) OC1OC(O)O1 92.05
136.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-134.86 81.52 24.92 37.86 47.38 50.96
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH)
 S(136) S(136) O=COOCO 92.05
137.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-175.25 88.41 22.15 29.72 41.22 45.08
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cds-OdOsH)
 S(137) S(137) O=COC(O)O 92.05
138.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.77 107.72 29.54 37.92 53.48 59.31
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + radical(CCOJ) + radical(CCOJ)
 S(138) S(138) COC([O])C([O])O 106.08
139.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.10 103.94 30.54 37.65 53.25 58.49
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO)
 S(139) S(139) CO[CH]OC([O])O 106.08
140.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.10 103.94 30.54 37.65 53.25 58.49
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO)
 S(140) S(140) COC([O])O[CH]O 106.08
141.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.35 100.23 35.41 45.32 56.67 61.38
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCJO) + radical(OCJO)
 S(141) S(141) CO[CH]OO[CH]O 106.08
142.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.28 88.18 28.51 39.21 54.58 60.92
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + ring(12dioxetane)
 S(142) S(142) COC1OOC1O 106.08
143.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-136.69 91.50 25.17 35.38 52.75 58.83
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + ring(Cyclobutane)
 S(143) S(143) COC1OC(O)O1 106.08
144.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-129.19 89.00 29.85 45.32 59.93 65.47
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsH)
 S(144) S(144) COCOOC=O 106.08
145.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-169.58 97.26 26.97 37.31 53.64 59.62
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + group(Cds-OdOsH)
 S(145) S(145) COC(O)OC=O 106.08
146.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-120.43 44.09 16.55 19.69 29.02 32.01
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + radical(OCOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R)
 SX(146) SX(146) OC(O)O[Pt] 63.03
147.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.44 43.65 19.54 24.04 31.74 34.66
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(147) SX(147) OOC(O)[Pt] 63.03
148.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-101.24 50.71 20.13 26.58 35.01 38.63
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) + radical(C=OCOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(148) SX(148) O=CC(O)O[Pt] 75.04
149.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-126.80 45.68 19.82 28.08 37.62 41.39
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(149) SX(149) O=COC(O)[Pt] 75.04
150.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-155.99 56.08 20.47 27.53 40.44 44.66
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cds-OdOsH) +
radical(OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(150) SX(150) O=COC(O)O[Pt] 91.04
151.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.99 52.40 24.67 35.94 46.12 49.45
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(151) SX(151) O=COOC(O)[Pt] 91.04
152.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-164.29 56.30 23.34 31.25 41.12 44.98
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cds-OdCsOs) +
radical(C=OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(152) SX(152) O=C(O)C(O)O[Pt] 91.04
153.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-182.92 51.40 24.45 34.51 43.53 46.67
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs)
+ radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(153) SX(153) O=C(O)OC(O)[Pt] 91.04
154.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-114.77 52.94 21.46 27.18 41.52 46.54
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
radical(OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(154) SX(154) COC(O)O[Pt] 77.06
155.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.80 50.39 24.86 33.94 45.60 50.22
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(155) SX(155) COOC(O)[Pt] 77.06
156.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-160.13 58.97 26.56 35.74 47.73 52.17
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-
OsOsHH) + radical(OCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R)
 SX(156) SX(156) OCOC(O)O[Pt] 93.06
157.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-118.17 56.42 29.97 42.43 51.70 55.87
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(OCJO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3)
 SX(157) SX(157) OCOOC(O)[Pt] 93.06
158.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.10 113.81 33.38 45.81 65.94 73.53
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(CCOJ) + radical(CCOJ)
 S(158) S(158) COC([O])C([O])OC 120.10
159.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.43 111.42 33.97 45.77 65.52 72.61
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO)
 S(159) S(159) CO[CH]OC([O])OC 120.10
160.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.69 107.70 40.33 52.80 69.17 75.90
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCJO) + radical(OCJO)
 S(160) S(160) CO[CH]OO[CH]OC 120.10
161.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.61 94.28 33.53 46.61 67.09 75.49
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + ring(12dioxetane)
 S(161) S(161) COC1OOC1OC 120.10
162.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-131.03 96.22 29.98 42.95 65.19 73.38
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsCs) + group(Cs-OsOsOsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + ring(Cyclobutane)
 S(162) S(162) COC1OC(OC)O1 120.10
163.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.45 40.87 20.53 28.84 38.63 43.70
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(163) SX(163) COC(O)[Pt] 61.06
164.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.79 48.95 24.97 33.92 45.42 50.09
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(164) SX(164) COC([Pt])OO 77.06
165.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-95.58 58.18 24.98 34.17 47.41 53.19
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-OsHHH) + group(Cds-OdCsH) +
radical(C=OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(165) SX(165) COC(C=O)O[Pt] 89.07
167.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-150.33 63.56 25.28 35.10 52.88 59.21
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
group(Cds-OdOsH) + radical(OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R)
 SX(167) SX(167) COC(O[Pt])OC=O 105.07
168.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.33 59.88 29.60 43.40 58.70 63.94
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cds-OdOsH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3)
 SX(168) SX(168) COC([Pt])OOC=O 105.07
169.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-158.63 63.77 28.19 38.83 53.52 59.54
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cs-OsHHH) +
group(Cds-OdCsOs) + radical(C=OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R)
 SX(169) SX(169) COC(O[Pt])C(=O)O 105.07
170.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-177.25 58.88 29.38 41.96 56.13 61.16
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cs-
OsHHH) + group(Cds-OdOsOs) + radical(OCJO). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R3)
 SX(170) SX(170) COC([Pt])OC(=O)O 105.07
171.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-109.10 59.04 26.38 34.66 54.02 61.06
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
group(Cs-OsHHH) + radical(OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R)
 SX(171) SX(171) COC(OC)O[Pt] 91.09
172.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.14 57.86 29.69 41.52 58.02 64.75
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cs-OsHHH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3)
 SX(172) SX(172) COOC([Pt])OC 91.09
173.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-154.46 66.44 31.51 43.23 60.20 66.75
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R)
 SX(173) SX(173) COC(O[Pt])OCO 107.09
174.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-112.50 63.89 34.89 49.89 64.24 70.37
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(174) SX(174) COC([Pt])OOCO 107.09
177.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.80 18.90 14.99 21.06 23.65 24.37
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2)
 SX(177) SX(177) OC(O)=[Pt] 46.03
179.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-27.10 8.61 9.02 10.61 11.54 11.74
Thermo library: surfaceThermoPt111
 O2X2(179) O2X2(179) [Pt]OO[Pt] 32.00
180.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.87 18.43 12.52 14.06 15.57 16.38
Thermo library: surfaceThermoPt111
 HO2X(180) HO2X(180) OO[Pt] 33.01
181.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.55 29.84 18.41 22.85 26.71 27.84
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*OR)
 CHO3X(181) CHO3X(181) O=COO[Pt] 61.02
182.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.96 28.14 16.46 20.88 27.16 30.36
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*OR)
 SX(182) SX(182) COO[Pt] 47.03
183.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-33.85 36.11 21.79 27.20 32.96 35.60
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*OR)
 SX(183) SX(183) OCOO[Pt] 63.03
184.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.01 11.52 9.78 11.65 15.00 15.64
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-(Cds-Cd)(Cds-Cd)) + group(CsJ2_singlet-CsH) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R)
 CHO2X(184) CHO2X(184) OOC#[Pt] 45.02
185.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.96 20.73 12.04 16.85 20.91 22.82
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2)
 SX(185) SX(185) OOC=[Pt] 46.03
186.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.07 67.24 17.25 21.33 25.28 27.50
Thermo library: DFT_QCI_thermo
 CH2O3(186) CH2O3(186) O=COO 62.02
187.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-146.22 63.94 15.40 21.39 26.91 28.57
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs)
 CH2O3(187) CH2O3(187) O=C(O)O 62.02
188.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-50.58 28.34 18.43 25.11 29.12 30.28
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2)
 SX(188) SX(188) OOC(O)=[Pt] 62.02
189.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.69 62.98 13.42 17.67 24.88 28.69
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH4O2(189) CH4O2(189) COO 48.04
190.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.31 72.77 19.83 25.90 33.16 36.12
Thermo library: DFT_QCI_thermo
 CH4O3(190) CH4O3(190) OCOO 64.04
191.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-4.32 49.17 15.27 18.99 22.50 23.68
Gas phase thermo from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
 SX(191) SX(191) O=C([Pt])C(=O)[Pt] 56.02
192.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.93 30.30 15.23 19.75 25.01 27.19
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*RO)
 SX(192) SX(192) O=CC(=O)[Pt] 57.03
193.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
45.76 -14.93 14.06 15.49 17.96 18.30
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(Cds-CdsCsCs) + group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*OR)
 SX(193) SX(193) O=COC#[Pt] 57.03
194.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-92.63 41.17 15.94 21.65 29.73 31.33
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cds-OdOsH) + group(CsJ2_singlet-CsH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R)
 SX(194) SX(194) O=COOC#[Pt] 73.03
195.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.64 37.15 18.82 24.85 31.19 32.91
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) + radical(OC=OCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO)
 SX(195) SX(195) O=C(O)C(=O)[Pt] 73.03
196.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.28 15.02 18.54 20.54 24.54 25.82
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-(Cds-O2d)H) + group(Cds-CdsCsCs) + group(CsJ2_singlet-CsH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR)
 SX(196) SX(196) O=C(O)OC#[Pt] 73.03
198.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-52.26 39.72 15.77 20.87 29.49 33.01
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-OsHHH) + group(CsJ2_singlet-CsH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R)
 SX(198) SX(198) COOC#[Pt] 59.04
200.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.17 41.04 20.23 30.55 38.76 42.62
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(200) SX(200) O=C([Pt])OCO 75.04
201.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.63 45.75 20.91 29.27 35.72 38.55
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsCs) + group(Cs-OsOsHH) +
group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R)
 SX(201) SX(201) OCOOC#[Pt] 75.04
202.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.74 33.85 15.74 22.44 30.89 34.81
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R)
 SX(202) SX(202) CC(=O)O[Pt] 59.04
203.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-117.87 43.48 19.58 26.69 37.37 41.32
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) +
radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(203) SX(203) O=C(CO)O[Pt] 75.04
204.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-50.92 64.55 14.42 19.36 26.03 28.14
Thermo library: DFT_QCI_thermo
 S(204) S(204) O=CC=O 58.04
205.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.70 29.71 16.72 22.67 29.85 31.78
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR)
 SX(205) SX(205) O=COC=[Pt] 58.04
206.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.76 33.25 18.40 28.59 37.20 39.49
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2)
 SX(206) SX(206) O=COOC=[Pt] 74.04
207.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.42 72.94 18.11 23.89 31.89 34.23
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H)
 S(207) S(207) O=CC(=O)O 74.04
208.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-88.53 35.20 20.90 28.77 35.46 37.07
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 SX(208) SX(208) O=C(O)OC=[Pt] 74.04
209.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-105.93 30.37 18.69 29.17 34.93 37.04
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2)
 SX(209) SX(209) O=COC(O)=[Pt] 74.04
210.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-4.41 29.98 18.03 26.01 34.91 38.92
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2)
 SX(210) SX(210) COOC=[Pt] 60.05
211.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.94 37.26 23.71 35.07 42.78 45.91
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2)
 SX(211) SX(211) OCOOC=[Pt] 76.05
212.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-110.12 37.09 23.54 37.03 43.44 45.10
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2)
 SX(212) SX(212) O=COOC(O)=[Pt] 90.03
213.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-172.75 77.35 21.96 29.10 37.94 40.05
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)O2s)
 S(213) S(213) O=C(O)C(=O)O 90.03
214.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-162.05 36.09 23.33 35.61 40.85 42.32
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs)
+ radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2)
 SX(214) SX(214) O=C(O)OC(O)=[Pt] 90.03
215.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-141.42 74.49 19.57 27.98 38.59 42.57
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs)
 S(215) S(215) COC(=O)O 76.05
216.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.94 35.08 23.71 35.07 42.78 45.91
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2)
 SX(216) SX(216) COOC(O)=[Pt] 76.05
217.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-186.78 80.52 24.70 36.43 44.79 48.18
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs)
 S(217) S(217) O=C(O)OCO 92.05
218.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.30 41.11 28.85 43.52 49.03 51.51
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2)
 SX(218) SX(218) OCOOC(O)=[Pt] 92.05
219.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-23.61 26.23 17.94 24.28 34.58 39.51
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*CR3)
 SX(219) SX(219) CCO[Pt] 45.06
220.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.84 26.21 16.33 23.15 33.86 38.88
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
 SX(220) SX(220) COC[Pt] 45.06
221.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-59.81 30.84 23.20 31.69 40.04 44.83
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*CR3)
 SX(221) SX(221) OCCO[Pt] 61.06
223.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.14 72.22 19.43 26.82 38.95 44.77
Thermo library: DFT_QCI_thermo
 S(223) S(223) COOC 62.07
224.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.67 79.51 25.08 35.89 46.73 51.77
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH)
 COOCO(224) COOCO(224) COOCO 78.07
225.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-122.03 85.54 30.22 44.34 52.97 57.38
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH)
 S(225) S(225) OCOOCO 94.07
226.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
65.49 22.67 7.26 8.27 10.65 11.38
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CdCdJ2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3)
 COX2(226) COX2(226) O=C([Pt])[Pt] 28.01
227.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.71 4.60 4.97 4.97 4.97 4.97
Gas phase thermo from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R)
 O(T)X(227) O(T)X(227) [Pt]O[Pt] 16.00
228.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
92.53 16.07 11.54 13.66 18.00 17.82
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCOJ) +
radical(OCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*)
 CO2X3(228) CO2X3(228) [Pt]OC(=[Pt])O[Pt] 44.01
229.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.61 48.35 21.63 26.51 30.66 30.63
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)O2s) + radical(C=OC=OOJ) + radical(C=OC=OOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R)
 SX(229) SX(229) O=C(O[Pt])C(=O)O[Pt] 88.02
230.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-104.90 50.62 19.37 24.91 29.66 30.91
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical(OC=OOJ) + radical((O)CJOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(230) SX(230) O=C([Pt])OC(=O)O[Pt] 88.02
231.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-95.06 42.73 20.33 31.12 38.45 40.21
Gas phase thermo from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) +
group(Cds-OdOsH) + radical((O)CJOC) + radical((O)CJOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(231) SX(231) O=C([Pt])OOC(=O)[Pt] 88.02
232.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-45.48 37.39 18.75 24.62 34.08 37.78
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) +
radical(C=OCOJ) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*CR3)
 SX(232) SX(232) O=C(CO[Pt])O[Pt] 74.04
233.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.06 41.23 17.52 25.91 35.71 39.05
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCOJ) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(233) SX(233) O=C([Pt])OCO[Pt] 74.04
234.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.38 34.07 19.32 26.72 34.36 36.90
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(OC=OOJ)
+ radical(CsJOC(O)). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R2OR)
 SX(234) SX(234) O=C(O[Pt])OC[Pt] 74.04
235.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.77 40.92 19.65 29.14 38.38 41.46
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) + radical(CsJOOC) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(235) SX(235) O=C([Pt])OOC[Pt] 74.04
236.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-110.54 55.83 21.40 27.89 37.66 41.29
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cds-OdCsOs) +
radical(C=OCOJ) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R)
 SX(236) SX(236) O=C(O[Pt])C(O)O[Pt] 90.03
237.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-115.64 56.22 19.49 25.89 37.67 41.46
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cds-OdOsH) +
radical(OCOJ) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3)
 SX(237) SX(237) O=C([Pt])OC(O)O[Pt] 90.03
238.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-124.86 51.46 22.40 30.66 38.57 41.53
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs)
+ radical(OC=OOJ) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3)
 SX(238) SX(238) O=C(O[Pt])OC(O)[Pt] 90.03
239.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.86 51.38 25.22 35.14 42.89 45.40
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCJO) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3)
 SX(239) SX(239) O=C([Pt])OOC(O)[Pt] 90.03
240.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-104.87 63.30 25.89 35.48 50.29 55.69
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cs-OsHHH) +
group(Cds-OdCsOs) + radical(C=OCOJ) + radical(CCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R)
 SX(240) SX(240) COC(O[Pt])C(=O)O[Pt] 104.06
241.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-109.98 63.69 24.30 33.47 50.12 56.01
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
group(Cds-OdOsH) + radical(OCOJ) + radical((O)CJOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(241) SX(241) COC(O[Pt])OC(=O)[Pt] 104.06
242.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.20 58.93 27.34 38.11 51.22 56.00
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cs-
OsHHH) + group(Cds-OdOsOs) + radical(OC=OOJ) + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(242) SX(242) COC([Pt])OC(=O)O[Pt] 104.06
243.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-78.19 58.85 30.15 42.59 55.47 59.89
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cds-OdOsH) + radical(OCJO) + radical((O)CJOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(243) SX(243) COC([Pt])OOC(=O)[Pt] 104.06
244.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-46.36 30.64 13.56 17.38 20.74 21.90
Gas phase thermo from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R)
 CO3X2(244) CO3X2(244) O=C(O[Pt])O[Pt] 60.01
245.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-12.94 34.33 13.06 17.18 21.37 22.80
Gas phase thermo from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3)
 CO3X2(245) CO3X2(245) O=C([Pt])OO[Pt] 60.01
246.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.33 20.30 18.92 23.27 25.79 27.29
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*)
 SX(246) SX(246) OOC(=[Pt])O[Pt] 61.02
247.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.57 28.92 20.06 28.78 30.31 31.06
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + missing(O2d-Cdd) + group(Cds-(Cdd-O2d)OsOs) +
missing(Cdd-CdO2d) + radical(C=COJ) + radical(C=COJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*RO)
 SX(247) SX(247) O=C([Pt])C(=O)O[Pt] 72.02
248.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-59.71 42.44 17.34 21.52 25.48 26.72
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) +
radical((O)CJOC) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3)
 SX(248) SX(248) O=C([Pt])OC(=O)[Pt] 72.02
249.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
58.17 14.44 17.23 18.22 20.83 21.25
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-(Cds-O2d)H) + group(Cds-CdsCsCs) + group(CsJ2_singlet-CsH) +
radical(OJC=O) + radical(Cs_P). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C#*OR)
 SX(249) SX(249) O=C(O[Pt])OC#[Pt] 72.02
250.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-45.50 40.14 16.43 20.90 26.40 27.30
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cds-OdOsH) + group(CsJ2_singlet-CsH) +
radical((O)CJOC) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R)
 SX(250) SX(250) O=C([Pt])OOC#[Pt] 72.02
251.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.47 35.25 18.84 24.93 30.51 31.93
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(OC=OOJ)
+ radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 SX(251) SX(251) O=C(O[Pt])OC=[Pt] 73.03
252.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.63 32.22 18.96 27.78 33.97 35.44
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CH2_triplet) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2)
 SX(252) SX(252) O=C([Pt])OOC=[Pt] 73.03
253.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-98.59 31.66 18.24 23.85 29.18 30.93
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*)
 SX(253) SX(253) O=COC(=[Pt])O[Pt] 73.03
254.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-133.94 30.56 21.22 33.45 42.16 44.41
Gas phase thermo from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*)
 SX(254) SX(254) O=COOC(=[Pt])O[Pt] 89.03
255.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-103.99 36.15 21.28 31.76 35.89 37.18
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs)
+ radical(OC=OOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2)
 SX(255) SX(255) O=C(O[Pt])OC(O)=[Pt] 89.03
256.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-62.99 36.07 24.10 36.23 40.21 41.05
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(CH2_triplet) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2)
 SX(256) SX(256) O=C([Pt])OOC(O)=[Pt] 89.03
257.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-154.71 37.38 22.87 30.28 35.08 36.21
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*)
 SX(257) SX(257) O=C(O)OC(=[Pt])O[Pt] 89.03
258.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-21.09 33.60 16.61 23.49 29.87 32.16
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(C=OCOJ) +
radical(CsCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO)
 SX(258) SX(258) O=C([Pt])CO[Pt] 58.04
259.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.18 29.83 11.85 15.14 23.74 26.33
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCOJ) +
radical(OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(259) SX(259) [Pt]OCO[Pt] 46.03
260.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-33.43 29.25 17.72 23.68 29.01 30.92
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CsJOC(O)H) +
radical((O)CJOCH3). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR)
 SX(260) SX(260) O=C([Pt])OC[Pt] 58.04
261.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.57 29.76 10.95 14.74 20.37 23.71
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(ROOJ) +
radical(CsJOOH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(261) SX(261) [Pt]COO[Pt] 46.03
262.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.75 28.55 21.39 31.48 41.52 45.22
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*)
 SX(262) SX(262) COOC(=[Pt])O[Pt] 75.04
263.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-121.12 34.58 26.53 39.93 47.75 50.83
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*)
 SX(263) SX(263) OCOOC(=[Pt])O[Pt] 91.04
264.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-4.28 43.07 17.85 20.50 31.66 33.21
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cds-OdOsH) +
radical(OCOJ) + radical(OCOJ) + radical(Cs_P) + radical((O)CJOC). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
 SX(264) SX(264) O=C(O[Pt])OC(=[Pt])O[Pt] 88.02
265.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
43.23 33.04 23.57 33.17 37.94 37.81
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCOJ) + radical(CH2_triplet) + radical((O)CJOC). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
 SX(265) SX(265) O=C([Pt])OOC(=[Pt])O[Pt] 88.02
266.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
129.70 2.85 4.97 4.97 4.97 4.97
Gas phase thermo from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3)
 C(T)X(266) C(T)X(266) [Pt]C#[Pt] 12.01
267.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
48.39 -8.84 17.86 21.30 24.16 24.10
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) + radical(CsOJ) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR)
 SX(267) SX(267) [Pt]OCOC#[Pt] 58.04
268.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.59 40.81 16.89 21.31 26.95 28.81
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-OsHHH) + group(CsJ2_singlet-CsH) +
radical(CsJO) + radical(Cs_P). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C#*R)
 SX(268) SX(268) [Pt]COOC#[Pt] 58.04
269.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
11.06 24.15 20.61 23.26 30.48 31.61
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) +
radical(OCOJ) + radical(Cs_P). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C#*OR)
 SX(269) SX(269) OC(O[Pt])OC#[Pt] 74.04
270.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-52.12 49.36 21.04 26.05 31.28 33.31
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsCs) + group(Cs-OsOsHH) +
group(CsJ2_singlet-CsH) + radical(OCJO) + radical(Cs_P). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C#*R)
 SX(270) SX(270) OC([Pt])OOC#[Pt] 74.04
271.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
16.73 31.62 25.52 30.74 42.98 46.13
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsCs) + group(Cs-OsHHH) +
group(CsJ2_singlet-CsH) + radical(OCOJ) + radical(Cs_P). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C#*OR)
 SX(271) SX(271) COC(O[Pt])OC#[Pt] 88.06
272.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-46.46 56.83 25.96 33.53 43.78 47.84
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-OsOsHH) + group(Cs-
OsHHH) + group(CsJ2_singlet-CsH) + radical(OCJO) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*R)
 SX(272) SX(272) COC([Pt])OOC#[Pt] 88.06
273.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.95 10.06 8.80 10.04 12.20 12.05
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-(Cds-Cd)(Cds-Cd)) + group(CsJ2_singlet-CsH) + radical(CsOJ) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R)
 CO2X2(273) CO2X2(273) [Pt]OOC#[Pt] 44.01
274.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
75.55 10.22 11.80 14.91 17.31 18.20
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(R*bidentate)
 C2OX2(274) C2OX2(274) O=C([Pt])C#[Pt] 40.02
275.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
89.98 41.64 10.69 14.27 21.39 22.45
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(C=COJ) +
radical(C=COJ) + radical(C=CJO) + radical(C=CJO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
 SX(275) SX(275) O=C([Pt])C(=[Pt])O[Pt] 56.02
276.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
82.66 -13.81 13.22 13.55 14.27 13.65
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(Cds-CdsCsCs) + group(CsJ2_singlet-CsH) + radical(CsCJ=O) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR)
 SX(276) SX(276) O=C([Pt])OC#[Pt] 56.02
277.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
100.70 41.67 14.35 15.38 18.75 19.10
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(CsJ2_singlet-CsH) + group(CsJ2_singlet-CsH) +
radical(Cs_P) + radical(Cs_P). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C#*R)
 SX(277) SX(277) [Pt]#COOC#[Pt] 56.02
278.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.52 29.05 13.19 17.52 21.19 22.07
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(Cds-CdOsOs) + group(CdJ2_singlet-Cds) +
radical(C=COJ) + radical(C=COJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R)
 SX(278) SX(278) O=C(C#[Pt])O[Pt] 56.02
279.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-48.29 21.27 14.88 19.95 25.15 27.36
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
 SX(279) SX(279) O=CC(=[Pt])O[Pt] 57.03
280.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
57.97 40.17 15.51 18.76 22.65 23.55
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-OsHHH) + group(CsJ2_singlet-CsH) +
radical(CH2_triplet) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R)
 SX(280) SX(280) [Pt]=COOC#[Pt] 57.03
281.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-107.00 28.12 18.46 25.06 31.30 33.08
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) + radical(OC=OCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*)
 SX(281) SX(281) O=C(O)C(=[Pt])O[Pt] 73.03
282.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.61 44.02 20.66 27.14 28.97 29.10
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsCs) + group(Cs-OsOsHH) +
group(CsJ2_singlet-CsH) + radical(CH2_triplet) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*R)
 SX(282) SX(282) OC(=[Pt])OOC#[Pt] 73.03
283.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
7.24 32.15 11.42 15.14 21.67 24.34
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(Cs-CsOsHH) + group(CsJ2_singlet-CsH) + radical(CCOJ) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R)
 SX(283) SX(283) [Pt]OCC#[Pt] 42.04
284.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
84.92 -34.72 13.59 15.90 16.81 15.42
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) + radical(Cs_P) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR)
 SX(284) SX(284) [Pt]COC#[Pt] 42.04
285.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.66 17.82 13.10 18.91 26.36 30.06
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
 SX(285) SX(285) CC(=[Pt])O[Pt] 43.04
286.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.01 24.58 16.25 23.04 31.91 35.62
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
 SX(286) SX(286) COC(=[Pt])O[Pt] 59.04
287.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.53 23.94 17.82 26.44 33.80 36.51
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CsCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*)
 SX(287) SX(287) OCC(=[Pt])O[Pt] 59.04
288.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-116.92 27.85 21.67 32.07 39.25 42.77
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*)
 SX(288) SX(288) OCOC(=[Pt])O[Pt] 75.04
289.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.78 32.55 18.84 24.70 27.95 29.11
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-
CdsOsH) + radical(C=COJ) + radical(C=COJ) + radical(C=COJ) + radical(C=CJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*)
 SX(289) SX(289) O=C(O[Pt])C(=[Pt])O[Pt] 72.02
290.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
47.42 24.94 18.72 25.31 29.43 29.75
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCOJ) +
radical(CH2_triplet) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*)
 SX(290) SX(290) O=C([Pt])OC(=[Pt])O[Pt] 72.02
291.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
178.83 38.29 20.77 24.98 27.51 26.86
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsCs) + group(Cs-OsOsHH) +
group(CsJ2_singlet-CsH) + radical(OCOJ) + radical(CH2_triplet) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*)
 SX(291) SX(291) [Pt]OC(=[Pt])OOC#[Pt] 72.02
292.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
229.58 24.50 14.01 15.40 16.56 16.18
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(Cs-CsOsHH) + group(CsJ2_singlet-CsH) + radical(CCOJ) +
radical(CH2_triplet) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*)
 C2OX3(292) C2OX3(292) [Pt]OC(=[Pt])C#[Pt] 40.02
293.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
209.98 33.42 18.22 20.14 22.22 21.76
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CCOJ) + radical(CH2_triplet) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
 SX(293) SX(293) [Pt]OC(=[Pt])C(=[Pt])O[Pt] 56.02
294.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
88.89 20.29 15.39 19.76 22.15 22.54
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical((O)CJOCH3) +
radical(CJ3). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*)
 SX(294) SX(294) [Pt]OC(=[Pt])OC#[Pt] 56.02
295.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
70.01 21.15 8.97 11.57 14.34 15.67
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(CJ3).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 CHOX2(295) CHOX2(295) OC([Pt])=[Pt] 29.02
296.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
100.43 10.98 6.67 8.19 10.24 11.34
Gas phase thermo from Thermo library: primaryThermoLibrary + radical(CJ3).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 CHX2(296) CHX2(296) [Pt]C=[Pt] 13.02
297.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.57 32.55 19.30 26.20 33.49 35.92
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 SX(297) SX(297) [Pt]OCOC=[Pt] 59.04
298.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.83 29.16 17.74 25.18 32.25 35.31
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CsJOOC) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2)
 SX(298) SX(298) [Pt]COOC=[Pt] 59.04
299.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-27.01 47.53 21.66 25.79 35.77 38.14
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR)
 SX(299) SX(299) OC(O[Pt])OC=[Pt] 75.04
300.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-6.43 40.87 23.85 31.79 38.41 40.63
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCJO) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2)
 SX(300) SX(300) OC([Pt])OOC=[Pt] 75.04
301.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-21.35 55.01 26.58 33.28 48.27 52.67
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*ROR)
 SX(301) SX(301) COC(O[Pt])OC=[Pt] 89.07
302.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.76 48.34 28.80 39.23 51.08 55.09
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cs-OsHHH) + radical(OCJO) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*R2)
 SX(302) SX(302) COC([Pt])OOC=[Pt] 89.07
303.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
27.80 21.41 12.12 12.25 20.56 21.78
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCOJ) +
radical(OCOJ) + radical(OCJO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*RO-*)
 SX(303) SX(303) [Pt]OC([Pt])O[Pt] 45.02
304.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
30.14 20.95 10.02 13.31 15.96 17.75
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(ROOJ) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2)
 SX(304) SX(304) [Pt]OOC=[Pt] 45.02
305.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.25 17.39 13.45 17.23 20.56 22.10
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
 HCCOX(305) HCCOX(305) O=C([Pt])C=[Pt] 41.03
306.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
29.43 29.07 16.57 22.82 27.76 29.26
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(C=OCOJ) +
radical(OCJC=O) + radical(CsCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2C-*R2)
 SX(306) SX(306) O=C([Pt])C([Pt])O[Pt] 57.03
307.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.30 30.43 17.22 21.77 25.34 26.03
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet) +
radical((O)CJOCH3). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR)
 SX(307) SX(307) O=C([Pt])OC=[Pt] 57.03
308.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-27.91 28.62 11.65 17.64 26.01 28.84
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCOJ) +
radical(CCJ2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2)
 SX(308) SX(308) O=C(C=[Pt])O[Pt] 57.03
309.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-45.62 23.07 16.49 23.14 30.05 32.32
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2O-*)
 SX(309) SX(309) O=CC([Pt])O[Pt] 58.04
310.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
105.82 30.43 17.79 23.87 28.16 29.47
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2)
 SX(310) SX(310) [Pt]=COOC=[Pt] 58.04
311.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-145.72 31.31 17.68 24.65 32.42 34.98
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
 SX(311) SX(311) O=COC([Pt])O[Pt] 74.04
312.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-106.12 31.46 20.20 27.63 35.96 38.33
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C-*R2O-*)
 SX(312) SX(312) O=C(O)C([Pt])O[Pt] 74.04
313.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
58.30 35.53 23.46 32.94 36.04 36.46
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(CH2_triplet) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*R2)
 SX(313) SX(313) OC(=[Pt])OOC=[Pt] 74.04
314.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.92 27.16 11.74 17.74 26.63 30.68
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCOJ) +
radical(CCJ2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2)
 SX(314) SX(314) [Pt]OCC=[Pt] 43.04
315.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
53.87 27.52 16.91 21.98 27.22 29.48
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CsJOCH3) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 SX(315) SX(315) [Pt]COC=[Pt] 43.04
316.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.29 21.51 15.02 21.68 30.60 35.00
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2O-*)
 SX(316) SX(316) CC([Pt])O[Pt] 44.05
317.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-70.74 27.27 19.68 29.29 37.96 41.41
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2O-*)
 SX(317) SX(317) OCC([Pt])O[Pt] 60.05
318.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-164.05 28.88 21.12 32.88 42.47 46.82
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
 SX(318) SX(318) OCOC([Pt])O[Pt] 76.05
319.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-16.75 30.61 21.39 29.17 33.07 34.67
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-
CdsOsH) + radical(C=COJ) + radical(C=COJ) + radical(C=COJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2O-*)
 SX(319) SX(319) O=C(O[Pt])C([Pt])O[Pt] 73.03
320.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.30 31.65 19.09 24.23 31.70 33.99
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCOJ) +
radical(OCJO) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*)
 SX(320) SX(320) O=C([Pt])OC([Pt])O[Pt] 73.03
321.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
164.52 32.50 22.94 29.87 33.80 33.21
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CH2_triplet) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
 SX(321) SX(321) [Pt]OC(=[Pt])OOC=[Pt] 73.03
322.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
192.03 26.67 14.28 17.60 21.12 21.83
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCOJ) +
radical(CH2_triplet) + radical(CCJ2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R2C-*R2)
 SX(322) SX(322) [Pt]OC(=[Pt])C=[Pt] 41.03
323.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
201.32 31.59 15.92 17.72 20.53 21.40
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(Cs-CsOsHH) + group(CsJ2_singlet-CsH) + radical(CCOJ) + radical(CCsJOH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*)
 SX(323) SX(323) [Pt]OC([Pt])C#[Pt] 41.03
324.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
143.03 37.45 19.11 21.56 25.72 26.74
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CCOJ) + radical(CCsJOH) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
 SX(324) SX(324) [Pt]OC(=[Pt])C([Pt])O[Pt] 57.03
325.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
151.75 24.65 18.53 24.03 26.68 26.44
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) +
radical(CH2_triplet) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*RO-*)
 SX(325) SX(325) [Pt]OC(=[Pt])OC=[Pt] 57.03
326.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
40.90 19.57 14.89 20.66 26.64 28.29
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CJ3). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
 SX(326) SX(326) [Pt]OC([Pt])OC#[Pt] 57.03
327.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
125.08 29.32 15.13 19.06 24.56 26.82
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCOJ) +
radical(CCsJOH) + radical(CCJ2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2C-*R2)
 SX(327) SX(327) [Pt]OC([Pt])C=[Pt] 42.04
328.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
76.09 38.72 20.00 22.98 29.22 31.72
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CCOJ) + radical(CCsJOH) + radical(CCsJOH). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
 SX(328) SX(328) [Pt]OC([Pt])C([Pt])O[Pt] 58.04
329.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
87.03 29.99 18.90 22.92 28.98 30.65
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) +
radical(OCJO) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*)
 SX(329) SX(329) [Pt]OC([Pt])OC=[Pt] 58.04
330.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
37.90 30.70 12.78 16.89 21.22 23.00
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3)
 SX(330) SX(330) OOC([Pt])[Pt] 46.03
331.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-23.94 28.87 15.72 21.10 23.96 24.54
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3)
 SX(331) SX(331) OC(O)([Pt])[Pt] 46.03
332.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.19 25.59 9.79 13.51 18.06 20.24
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(332) SX(332) OC([Pt])[Pt] 30.03
333.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.69 49.37 23.00 28.45 39.69 44.17
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*CR3)
 SX(333) SX(333) OC(CO[Pt])O[Pt] 76.05
334.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.82 48.75 22.86 31.94 41.56 45.52
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(OCOJ) + radical(OCJO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3)
 SX(334) SX(334) OC([Pt])OCO[Pt] 76.05
335.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.62 47.32 21.05 26.35 39.13 43.16
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CsJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR)
 SX(335) SX(335) OC(O[Pt])OC[Pt] 76.05
336.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.57 49.57 24.55 33.13 42.87 46.63
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCJO) + radical(CsJOOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3)
 SX(336) SX(336) OC([Pt])OOC[Pt] 76.05
337.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-117.29 64.97 25.75 32.61 43.63 47.68
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-
CsOsOsH) + radical(CCOJ) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R)
 SX(337) SX(337) OC(O[Pt])C(O)O[Pt] 92.05
338.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-121.40 63.74 24.37 31.87 43.77 47.50
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-
OsOsHH) + radical(OCOJ) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3)
 SX(338) SX(338) OC([Pt])OC(O)O[Pt] 92.05
339.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.66 60.02 30.11 39.16 47.33 50.59
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(OCJO) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3)
 SX(339) SX(339) OC([Pt])OOC(O)[Pt] 92.05
340.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.63 73.83 30.67 40.10 56.12 62.21
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-
CsOsOsH) + group(Cs-OsHHH) + radical(CCOJ) + radical(CCOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R)
 SX(340) SX(340) COC(O[Pt])C(O)O[Pt] 106.08
341.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-115.74 71.21 29.19 39.46 56.19 62.04
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(341) SX(341) COC(O[Pt])OC(O)[Pt] 106.08
342.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-115.74 71.21 29.19 39.46 56.19 62.04
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(342) SX(342) COC([Pt])OC(O)O[Pt] 106.08
343.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-66.99 67.50 34.99 46.72 59.76 65.15
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO) + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(343) SX(343) COC([Pt])OOC(O)[Pt] 106.08
344.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-66.32 44.28 13.84 15.07 25.92 28.46
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + radical(OCOJ) +
radical(OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(344) SX(344) OC(O[Pt])O[Pt] 62.02
345.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.35 43.87 17.52 20.50 26.82 29.57
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(ROOJ) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(345) SX(345) OC([Pt])OO[Pt] 62.02
346.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-58.78 25.12 17.55 23.19 28.69 31.34
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
 SX(346) SX(346) O=C([Pt])C(O)[Pt] 58.04
347.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.52 48.83 19.54 25.17 32.03 34.88
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) + radical(C=OCOJ) +
radical(CsCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO)
 SX(347) SX(347) O=C([Pt])C(O)O[Pt] 74.04
348.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.67 44.65 20.37 27.28 34.39 37.34
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCJO) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(348) SX(348) O=C([Pt])OC(O)[Pt] 74.04
349.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-100.14 30.20 22.65 31.01 35.79 38.24
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-
CdsOsH) + radical(C=COJ) + radical(C=COJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR)
 SX(349) SX(349) O=C(O[Pt])C(O)[Pt] 74.04
350.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-100.53 48.43 24.15 32.56 41.41 43.30
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-
OsOsHH) + radical(OCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*R2)
 SX(350) SX(350) OC(=[Pt])OC(O)O[Pt] 91.04
351.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.79 44.72 28.99 40.25 44.64 46.24
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(OCJO) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*R2)
 SX(351) SX(351) OC(=[Pt])OOC(O)[Pt] 91.04
352.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.93 38.63 20.54 25.94 35.21 39.64
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CCsJOH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR)
 SX(352) SX(352) OC([Pt])CO[Pt] 60.05
353.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.64 35.75 21.53 28.11 35.54 39.23
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO) +
radical(CsJOCH3). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR)
 SX(353) SX(353) OC([Pt])OC[Pt] 60.05
354.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
5.69 45.40 23.56 29.59 38.84 40.18
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-
OsOsHH) + radical(OCOJ) + radical(OCOJ) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
 SX(354) SX(354) OC(O[Pt])OC(=[Pt])O[Pt] 90.03
355.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
54.43 41.69 28.53 37.08 42.56 42.94
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(OCOJ) + radical(OCJO) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
 SX(355) SX(355) OC([Pt])OOC(=[Pt])O[Pt] 90.03
356.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
89.28 36.54 21.07 24.96 29.03 30.53
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CCsJOH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2C-*R2)
 SX(356) SX(356) OC([Pt])C(=[Pt])O[Pt] 58.04
357.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.70 42.33 21.65 26.51 33.19 35.10
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CCOJ) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
 SX(357) SX(357) OC(O[Pt])C(=[Pt])O[Pt] 74.04
358.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.66 33.83 24.17 31.17 35.55 36.11
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(OCOJ) + radical(OCJO) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
 SX(358) SX(358) OC([Pt])OC(=[Pt])O[Pt] 74.04
359.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
22.33 39.19 21.96 26.37 32.53 35.51
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CCsJOH) + radical(CCsJOH). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2C-*R2)
 SX(359) SX(359) OC([Pt])C([Pt])O[Pt] 59.04
360.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.44 49.42 23.57 28.83 37.16 40.32
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CCOJ) + radical(CCsJOH). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R2O-*)
 SX(360) SX(360) OC(O[Pt])C([Pt])O[Pt] 75.04
361.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-23.06 39.17 24.43 30.22 37.60 40.43
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(OCOJ) + radical(OCJO) + radical(OCJO). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*RO-*)
 SX(361) SX(361) OC([Pt])OC([Pt])O[Pt] 75.04
362.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
87.55 26.73 11.48 14.92 18.11 19.53
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(CJ3).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(362) SX(362) OOC([Pt])=[Pt] 45.02
363.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.95 33.45 21.73 33.04 38.87 41.17
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(OCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2)
 SX(363) SX(363) OC(=[Pt])OCO[Pt] 75.04
364.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.70 34.26 23.42 34.25 40.13 42.30
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(CsJOOC) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2)
 SX(364) SX(364) OC(=[Pt])OOC[Pt] 75.04
365.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.87 55.90 29.00 40.10 53.91 57.81
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2)
 SX(365) SX(365) COC(O[Pt])OC(O)=[Pt] 105.07
366.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-46.13 52.19 33.91 47.72 57.18 60.75
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2)
 SX(366) SX(366) COC([Pt])OOC(O)=[Pt] 105.07
367.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-15.85 33.48 12.98 13.87 23.15 24.83
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + radical(OCOJ) +
radical(OCOJ) + radical(Cs_P). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*RO-*)
 SX(367) SX(367) OC([Pt])(O[Pt])O[Pt] 61.02
368.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-14.48 28.56 16.41 21.58 24.17 25.20
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(ROOJ) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2)
 SX(368) SX(368) OC(=[Pt])OO[Pt] 61.02
369.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-179.61 18.02 16.45 24.27 30.50 32.49
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*RO-*)
 SX(369) SX(369) OC(O)([Pt])O[Pt] 62.02
370.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.32 24.28 15.89 20.78 25.45 27.44
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
 SX(370) SX(370) O=C([Pt])C(O)=[Pt] 57.03
371.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.94 36.22 22.09 28.34 32.05 33.06
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-
CdsOsH) + radical(C=COJ) + radical(C=COJ) + radical(C=CJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
 SX(371) SX(371) O=C([Pt])C(O)([Pt])O[Pt] 73.03
372.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-58.80 29.34 19.25 28.37 31.71 32.99
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(CH2_triplet) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2)
 SX(372) SX(372) O=C([Pt])OC(O)=[Pt] 73.03
373.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.65 37.93 21.97 27.99 31.63 32.86
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-
CdsOsH) + radical(C=COJ) + radical(C=COJ) + radical(C=CJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR)
 SX(373) SX(373) O=C(O[Pt])C(O)=[Pt] 73.03
374.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-144.81 27.02 19.17 26.73 35.49 38.08
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
 SX(374) SX(374) O=CC(O)([Pt])O[Pt] 74.04
375.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-201.84 38.41 22.32 31.08 38.32 40.26
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*)
 SX(375) SX(375) O=COC(O)([Pt])O[Pt] 90.03
376.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-206.14 31.43 23.12 31.84 41.71 43.93
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)O2s). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*RO-*)
 SX(376) SX(376) O=C(O)C(O)([Pt])O[Pt] 90.03
377.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.93 39.38 28.60 41.39 42.29 42.06
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(CH2_triplet) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*R2)
 SX(377) SX(377) OC(=[Pt])OOC(O)=[Pt] 90.03
378.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
11.28 37.33 20.36 25.29 31.92 34.76
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 SX(378) SX(378) OC(=[Pt])CO[Pt] 59.04
379.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.80 28.81 19.15 28.40 32.54 34.78
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(CsJOCH3) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2)
 SX(379) SX(379) OC(=[Pt])OC[Pt] 59.04
380.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-136.65 22.31 16.60 25.28 36.47 41.33
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
 SX(380) SX(380) CC(O)([Pt])O[Pt] 60.05
381.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-174.81 28.57 20.62 30.86 42.16 46.49
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
 SX(381) SX(381) COC(O)([Pt])O[Pt] 76.05
382.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-170.15 31.92 21.43 30.79 41.52 46.14
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
 SX(382) SX(382) OCC(O)([Pt])O[Pt] 76.05
383.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-220.17 34.60 25.76 39.31 48.39 52.10
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*)
 SX(383) SX(383) OCOC(O)([Pt])O[Pt] 92.05
384.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-92.08 32.67 25.75 33.22 37.56 38.51
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-
CdsCsCs) + group(Cds-CdsCsCs) + radical(C=COJ) + radical(C=COJ) +
radical(C=COJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*)
 SX(384) SX(384) O=C(O[Pt])C(O)([Pt])O[Pt] 89.03
385.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-58.39 44.26 20.56 25.14 34.75 36.77
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cds-OdOsH) +
radical(OCOJ) + radical(Cs_P) + radical((O)CJOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
 SX(385) SX(385) O=C([Pt])OC(O)([Pt])O[Pt] 89.03
386.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
119.16 36.35 28.08 38.32 40.00 38.83
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(OCOJ) + radical(CH2_triplet) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*)
 SX(386) SX(386) OC(=[Pt])OOC(=[Pt])O[Pt] 89.03
387.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
156.23 33.89 20.18 23.55 25.53 25.56
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CH2_triplet) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R2C-*R2)
 SX(387) SX(387) OC(=[Pt])C(=[Pt])O[Pt] 57.03
388.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
121.06 37.73 17.26 20.31 24.23 25.13
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(CsJ2_singlet-CsH) + radical(CCOJ) +
radical(Cs_P) + radical(Cs_P). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*RO-*)
 SX(388) SX(388) OC([Pt])(C#[Pt])O[Pt] 57.03
389.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
101.46 48.02 21.47 25.05 29.89 30.71
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CCOJ) + radical(Cs_P) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
 SX(389) SX(389) OC([Pt])(O[Pt])C(=[Pt])O[Pt] 73.03
390.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
106.39 28.50 23.67 32.48 32.92 32.05
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(OCOJ) + radical(CH2_triplet) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
 SX(390) SX(390) OC(=[Pt])OC(=[Pt])O[Pt] 73.03
391.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-14.93 25.06 19.07 26.76 32.29 33.58
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(CJ3).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*)
 SX(391) SX(391) OC([Pt])(O[Pt])OC#[Pt] 73.03
392.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
89.28 36.54 21.07 24.96 29.03 30.53
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CCsJOH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2C-*R2)
 SX(392) SX(392) OC(=[Pt])C([Pt])O[Pt] 58.04
393.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
82.05 40.30 18.55 23.37 29.04 31.18
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ) +
radical(Cs_P) + radical(CCJ2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2C-*R2)
 SX(393) SX(393) OC([Pt])(C=[Pt])O[Pt] 58.04
394.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
34.51 50.67 22.36 26.47 33.39 35.69
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CCOJ) + radical(Cs_P) + radical(CCsJOH). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
 SX(394) SX(394) OC([Pt])(O[Pt])C([Pt])O[Pt] 74.04
395.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.66 33.83 24.17 31.17 35.55 36.11
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(OCOJ) + radical(OCJO) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
 SX(395) SX(395) OC(=[Pt])OC([Pt])O[Pt] 74.04
396.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
45.94 42.60 20.37 23.85 32.02 33.44
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(Cs_P) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
 SX(396) SX(396) OC([Pt])(O[Pt])OC=[Pt] 74.04
397.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.24 49.76 24.32 29.86 36.70 39.49
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(Cs_P) + radical(CCsJOH). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R2C-*R2)
 SX(397) SX(397) OC([Pt])C(O)([Pt])O[Pt] 75.04
398.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-66.82 55.55 24.90 31.42 40.85 44.05
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-
CsOsOsH) + radical(CCOJ) + radical(CCOJ) + radical(Cs_P). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
 SX(398) SX(398) OC(O[Pt])C(O)([Pt])O[Pt] 91.04
399.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.16 51.78 25.90 31.15 40.64 43.22
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-
OsOsHH) + radical(OCOJ) + radical(Cs_P) + radical(OCJO). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
 SX(399) SX(399) OC([Pt])OC(O)([Pt])O[Pt] 91.04
400.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
47.70 47.11 23.44 28.47 33.19 34.52
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(Cs_P) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
 SX(400) SX(400) OC(=[Pt])C(O)([Pt])O[Pt] 74.04
401.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.07 59.87 24.72 29.96 37.55 39.67
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-
CsOsOsH) + radical(CCOJ) + radical(CCOJ) + radical(Cs_P) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2)
 SX(401) SX(401) OC([Pt])(O[Pt])C(O)([Pt])O[Pt] 90.03
402.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.57 46.44 25.48 32.38 38.24 39.07
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-
OsOsHH) + radical(OCOJ) + radical(Cs_P) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
 SX(402) SX(402) OC(=[Pt])OC(O)([Pt])O[Pt] 90.03
404.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-148.24 36.79 20.97 28.75 38.76 42.71
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) +
radical(OCJC=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR)
 SX(404) SX(404) O=C(O)C(O)[Pt] 75.04
405.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-57.66 26.99 16.64 23.62 33.76 38.72
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
 SX(405) SX(405) CC(O)[Pt] 45.06
406.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.61 34.05 22.56 31.14 40.21 44.48
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
 SX(406) SX(406) OCC(O)[Pt] 61.06
407.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.93 48.56 25.56 36.58 44.62 49.09
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(407) SX(407) OCOC(O)[Pt] 77.06
408.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
21.08 16.89 17.36 21.56 24.67 26.13
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(Cds-CdOsH) + group(CdJ2_singlet-Cds). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(R*bidentate)
 SX(408) SX(408) OC([Pt])C#[Pt] 42.04
409.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
45.43 -4.77 18.07 20.96 23.28 23.00
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) + radical(Cs_P) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR)
 SX(409) SX(409) OC([Pt])OC#[Pt] 58.04
410.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.83 21.29 16.32 23.23 28.62 31.29
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
 SX(410) SX(410) OC([Pt])C=[Pt] 43.04
411.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.96 35.97 22.15 27.57 32.16 34.22
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 SX(411) SX(411) OC([Pt])OC=[Pt] 59.04
412.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-91.43 27.30 18.67 28.28 37.31 40.86
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
 SX(412) SX(412) OC([Pt])C(O)[Pt] 60.05
413.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.22 48.89 24.31 30.61 39.84 43.80
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CCsJOH). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR)
 SX(413) SX(413) OC([Pt])C(O)O[Pt] 76.05
414.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.43 50.79 25.73 33.25 40.30 43.78
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(OCJO) + radical(OCJO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3)
 SX(414) SX(414) OC([Pt])OC(O)[Pt] 76.05
415.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.21 35.06 17.15 24.70 32.65 35.54
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(C=CJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2)
 SX(415) SX(415) OC(=[Pt])C(O)[Pt] 59.04
416.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.56 36.86 24.58 34.40 37.57 39.46
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(OCJO) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2)
 SX(416) SX(416) OC(=[Pt])OC(O)[Pt] 75.04
417.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.43 37.56 14.61 20.85 29.01 31.40
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(C=COJ) +
radical(C=CJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR)
 SX(417) SX(417) O=CC(O)=[Pt] 58.04
418.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.14 37.14 24.48 31.38 35.05 36.69
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-
CdsOsH) + radical(C=COJ) + radical(C=CJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR)
 SX(418) SX(418) O=C(O)C(O)=[Pt] 74.04
419.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.53 25.29 16.98 23.29 30.40 33.75
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR)
 SX(419) SX(419) CC(O)=[Pt] 44.05
420.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.70 27.23 19.30 29.22 35.70 39.13
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2)
 SX(420) SX(420) COC(O)=[Pt] 60.05
421.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.47 36.42 22.34 28.64 35.29 38.52
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR)
 SX(421) SX(421) OCC(O)=[Pt] 60.05
422.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-110.07 33.25 24.44 37.67 41.96 44.73
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2)
 SX(422) SX(422) OCOC(O)=[Pt] 76.05
423.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
78.30 23.27 15.75 18.14 19.83 20.92
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(Cds-CdOsH) + group(CdJ2_singlet-Cds) + radical(C=CJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(R*bidentate)
 SX(423) SX(423) OC(=[Pt])C#[Pt] 41.03
424.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
106.67 -9.11 18.59 20.74 20.24 18.21
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) +
radical(CH2_triplet) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*OR)
 SX(424) SX(424) OC(=[Pt])OC#[Pt] 57.03
425.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.60 17.64 15.09 19.76 24.13 26.51
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
 SX(425) SX(425) OC(=[Pt])C=[Pt] 42.04
426.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
73.69 30.63 21.76 28.71 29.79 30.04
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(CH2_triplet) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 SX(426) SX(426) OC(=[Pt])OC=[Pt] 58.04
427.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.00 47.59 24.14 29.98 36.54 38.94
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR)
 SX(427) SX(427) OC(=[Pt])C(O)O[Pt] 75.04
428.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-27.76 25.89 18.88 23.70 28.61 31.01
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
 SX(428) SX(428) OC(=[Pt])C(O)=[Pt] 58.04
429.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.17 30.15 24.20 35.54 35.21 35.28
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(CH2_triplet) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*R2)
 SX(429) SX(429) OC(=[Pt])OC(O)=[Pt] 74.04
430.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-123.76 55.18 23.96 31.36 42.29 47.34
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(430) SX(430) OCC(O)O[Pt] 77.06
431.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-118.09 62.66 28.85 38.84 54.79 61.85
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
group(Cs-OsHHH) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R)
 SX(431) SX(431) COC(CO)O[Pt] 91.09
432.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.27 56.04 30.48 44.05 57.15 63.60
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3)
 SX(432) SX(432) COC([Pt])OCO 91.09
433.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.56 -7.38 18.83 22.91 26.96 27.68
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR)
 SX(433) SX(433) OCOC#[Pt] 59.04
434.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.54 32.36 22.00 30.84 36.54 39.50
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR)
 SX(434) SX(434) OCOC=[Pt] 60.05
435.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.44 71.66 20.68 30.05 39.64 45.00
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsHHH)
 COCO(435) COCO(435) COCO 62.07
436.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-134.80 76.31 25.82 38.49 45.90 50.60
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH)
 OCOCO(436) OCOCO(436) OCOCO 78.07
439.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-81.66 27.72 13.60 21.04 29.28 32.65
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCJ2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2)
 SX(439) SX(439) O=C(O)C=[Pt] 58.04
440.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-9.20 12.30 12.55 18.30 26.44 30.30
Thermo library: surfaceThermoPt111
 C2H4X(440) C2H4X(440) CC=[Pt] 28.05
441.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.98 25.94 17.06 22.81 30.41 33.82
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR)
 SX(441) SX(441) COC=[Pt] 44.05
442.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.83 26.26 13.70 21.14 29.92 34.48
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCJ2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2)
 SX(442) SX(442) OCC=[Pt] 44.05
443.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
122.72 12.53 11.88 14.24 15.80 16.70
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(Cds_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(R*bidentate)
 C2HX2(443) C2HX2(443) [Pt]=CC#[Pt] 25.03
444.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
146.15 -39.06 14.11 15.67 13.74 10.64
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) + radical(CH2_triplet) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR)
 SX(444) SX(444) [Pt]=COC#[Pt] 41.03
445.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.80 11.39 10.55 14.68 19.07 21.01
Thermo library: surfaceThermoPt111
 SX(445) SX(445) [Pt]=CC=[Pt] 26.04
446.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
119.21 25.01 16.82 20.66 23.69 24.36
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 SX(446) SX(446) [Pt]=COC=[Pt] 42.04
447.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.82 37.83 16.57 23.19 31.64 35.19
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ) +
radical(CCJ2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2)
 SX(447) SX(447) OC(C=[Pt])O[Pt] 59.04
448.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.31 16.17 13.96 18.85 24.02 26.65
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
 SX(448) SX(448) O=C([Pt])C[Pt] 42.04
451.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-18.26 19.55 13.81 20.24 30.06 34.86
Thermo library: surfaceThermoPt111
 C2H5X(451) C2H5X(451) CC[Pt] 29.06
452.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.59 36.69 16.38 23.29 33.45 38.52
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(452) SX(452) OCC[Pt] 45.06
453.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.47 40.05 13.39 19.39 29.37 32.78
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCOJ) +
radical(CJCO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(453) SX(453) O=C(C[Pt])O[Pt] 58.04
454.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
63.62 9.76 12.07 15.59 19.26 21.23
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(R*bidentate)
 SX(454) SX(454) [Pt]CC#[Pt] 26.04
455.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
135.60 26.75 15.29 19.31 24.11 25.60
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCOJ) +
radical(CJCO) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2C-*R2)
 SX(455) SX(455) [Pt]CC(=[Pt])O[Pt] 42.04
456.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.09 7.03 10.68 16.43 22.88 25.74
Thermo library: surfaceThermoPt111
 SX(456) SX(456) [Pt]CC=[Pt] 27.05
457.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
68.66 29.40 16.14 20.76 27.56 30.59
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCOJ) +
radical(CCsJOH) + radical(CJCO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2C-*R2)
 SX(457) SX(457) [Pt]CC([Pt])O[Pt] 43.04
458.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-52.49 20.72 16.68 23.80 31.43 35.38
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
 SX(458) SX(458) OC([Pt])C[Pt] 44.05
459.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.39 47.88 18.34 24.93 35.03 39.11
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ) +
radical(CJCO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(459) SX(459) OC(C[Pt])O[Pt] 60.05
460.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
5.21 22.66 16.03 22.01 27.75 30.77
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
 SX(460) SX(460) OC(=[Pt])C[Pt] 43.04
461.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
25.62 40.38 19.55 25.08 32.03 34.95
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ) +
radical(Cs_P) + radical(CJCO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R2C-*R2)
 SX(461) SX(461) OC([Pt])(C[Pt])O[Pt] 59.04
462.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-14.79 10.92 11.81 18.19 26.42 30.25
Thermo library: surfaceThermoPt111
 SX(462) SX(462) [Pt]CC[Pt] 28.05
463.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-86.27 44.46 19.66 26.74 37.91 42.90
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R)
 SX(463) SX(463) CC(O)O[Pt] 61.06
464.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-80.61 51.93 24.48 34.32 50.35 57.45
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-OsHHH) +
radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(464) SX(464) COC(C)O[Pt] 75.09
465.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.90 48.63 25.36 35.59 51.03 57.97
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cs-OsHHH) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(465) SX(465) COC([Pt])OC 75.09
466.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.92 -39.51 14.38 17.77 20.55 20.07
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*OR)
 SX(466) SX(466) COC#[Pt] 43.04
467.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.59 62.99 12.95 17.90 26.57 30.83
Thermo library: DFT_QCI_thermo
 C2H4O(467) C2H4O(467) CC=O 44.05
469.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.92 63.86 15.73 22.01 33.57 39.31
Thermo library: DFT_QCI_thermo
 DME(469) DME(469) COC 46.07
470.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.42 66.77 15.65 22.50 33.51 39.25
Thermo library: DFT_QCI_thermo
 C2H6O(470) C2H6O(470) CCO 46.07
471.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.15 54.85 12.72 18.32 28.91 34.52
Thermo library: thermo_DFT_CCSDTF12_BAC
 C2H6(471) C2H6(471) CC 30.07
473.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-153.43 54.10 23.91 34.11 49.23 53.69
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) +
group(Cds-OdOsH) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R)
 SX(473) SX(473) O=COCC(=O)O[Pt] 103.05
474.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-160.74 51.66 24.54 37.97 50.53 55.03
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-Cs(Cds-O2d)) + group(Cs-OsOsHH) + group(Cds-OdOsH) + group(Cds-
OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3)
 SX(474) SX(474) O=COCOC(=O)[Pt] 103.05
475.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.72 48.82 25.19 34.78 50.09 56.22
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cds-OdOsH) +
radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*CR3)
 SX(475) SX(475) O=COCCO[Pt] 89.07
476.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-124.71 42.76 25.71 38.81 51.68 56.92
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CsJOCH3). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR)
 SX(476) SX(476) O=COCOC[Pt] 89.07
477.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-159.32 65.80 28.17 38.91 54.00 59.75
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
group(Cds-OdOsH) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R)
 SX(477) SX(477) O=COCC(O)O[Pt] 105.07
478.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-166.50 59.18 29.88 44.00 56.38 61.51
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
group(Cds-OdOsH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3)
 SX(478) SX(478) O=COCOC(O)[Pt] 105.07
479.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-153.66 73.27 33.16 46.39 66.44 74.38
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
group(Cs-OsHHH) + group(Cds-OdOsH) + radical(CCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R)
 SX(479) SX(479) COC(COC=O)O[Pt] 119.10
480.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-160.83 66.66 34.81 51.46 68.94 76.00
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cds-OdOsH) + radical(OCJO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(480) SX(480) COC([Pt])OCOC=O 119.10
481.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-112.41 47.11 22.05 31.40 43.41 47.38
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-OdOsH) +
radical(CsCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO)
 SX(481) SX(481) O=COCC(=O)[Pt] 87.05
482.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.13 3.24 23.06 30.40 38.74 40.06
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsCs) + group(Cs-CsCsCsCs) + group(Cds-OdOsH) + group(CsJ2_singlet-
CsH) + radical(Cs_P). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C#*OR)
 SX(482) SX(482) O=COCOC#[Pt] 87.05
483.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.11 42.98 26.32 38.26 48.31 51.91
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 SX(483) SX(483) O=COCOC=[Pt] 88.06
484.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-145.63 43.87 28.76 45.09 53.71 57.15
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
group(Cds-OdOsH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2)
 SX(484) SX(484) O=COCOC(O)=[Pt] 104.06
485.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.00 82.27 25.00 37.46 51.42 57.41
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsH)
 S(485) S(485) COCOC=O 90.08
486.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-170.36 88.30 30.13 45.92 57.65 63.02
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) + group(Cds-OdOsH)
 S(486) S(486) O=COCOCO 106.08
487.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-152.49 38.47 25.99 39.49 51.01 55.19
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-Cs(Cds-O2d)) + group(Cs-OsOsHH) + group(Cds-OdOsH) + group(Cds-
OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*RO-*)
 SX(487) SX(487) O=COCOC(=[Pt])O[Pt] 103.05
488.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-105.77 38.08 21.69 31.61 43.51 47.55
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-OdOsH) +
radical(CsCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*)
 SX(488) SX(488) O=COCC(=[Pt])O[Pt] 87.05
489.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-103.97 41.40 23.55 34.46 47.67 52.44
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-OdOsH). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2O-*)
 SX(489) SX(489) O=COCC([Pt])O[Pt] 88.06
490.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-205.71 42.54 25.76 38.20 53.35 58.54
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) +
group(Cds-OdOsH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*)
 SX(490) SX(490) O=COCC(O)([Pt])O[Pt] 104.06
491.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-132.25 48.34 26.78 36.80 50.33 55.82
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cds-OdOsH) +
radical(CCsJOH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR)
 SX(491) SX(491) O=COCC(O)[Pt] 89.07
492.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-78.03 47.04 26.65 36.08 47.13 50.92
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cds-OdOsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 SX(492) SX(492) O=COCC(O)=[Pt] 88.06
493.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.93 88.52 25.29 35.31 50.22 56.44
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cds-OdOsH)
 S(493) S(493) O=COCCO 90.08
494.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.85 37.28 19.07 29.34 42.07 47.25
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical(CCJ2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2)
 SX(494) SX(494) O=COCC=[Pt] 72.06
495.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-84.42 47.33 20.82 31.09 45.40 51.18
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical(CJCO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(495) SX(495) O=COCC[Pt] 73.07
496.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-93.45 77.80 21.04 30.69 45.76 51.98
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cds-OdOsH)
 S(496) S(496) CCOC=O 74.08
497.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-166.49 97.76 29.71 42.73 62.02 68.98
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cds-OdOsH)
+ group(Cds-OdOsH)
 S(497) S(497) O=COCCOC=O 118.09
498.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.49 85.88 25.07 34.28 47.02 52.13
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsH) + radical(OCJO)
 S(498) S(498) CO[CH]OC=O 89.07
499.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-121.84 55.08 24.01 34.16 49.78 55.26
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-OdOsH) +
radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(499) SX(499) CC(O[Pt])OC=O 89.07
500.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-100.27 37.84 23.62 36.64 47.47 51.55
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2)
 SX(500) SX(500) COC(=[Pt])OC=O 88.06
501.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-198.52 73.30 32.01 45.66 65.83 72.46
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cs-
OsHHH) + group(Cds-OdCsOs) + group(Cds-OdOsH) + radical(CCOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R)
 SX(501) SX(501) COC(OC=O)C(=O)O[Pt] 133.08
502.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-199.65 74.12 31.69 45.21 65.37 71.89
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(O2s-Cs(Cds-O2d)) + group(Cs-OsOsOsH) + group(Cs-
OsHHH) + group(Cds-OdOsH) + group(Cds-OdOsH) + radical((O)CJOC). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(502) SX(502) COC(OC=O)OC(=O)[Pt] 133.08
503.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-139.35 66.55 34.17 46.82 67.16 74.97
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
group(Cs-OsHHH) + group(Cds-OdOsH) + radical(CCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*CR3)
 SX(503) SX(503) COC(CO[Pt])OC=O 119.10
504.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-163.63 65.22 32.60 46.08 66.55 73.64
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
group(Cs-OsHHH) + group(Cds-OdOsH) + radical(CsJOCH3). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
 SX(504) SX(504) COC(OC=O)OC[Pt] 119.10
505.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-200.94 83.54 36.92 51.09 71.06 78.55
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-CsOsOsH) + group(Cs-OsHHH) + group(Cds-OdOsH) + radical(CCOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(505) SX(505) COC(OC=O)C(O)O[Pt] 135.10
506.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-205.41 81.64 37.14 51.24 71.06 78.37
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsH) + radical(OCJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(506) SX(506) COC(OC=O)OC(O)[Pt] 135.10
507.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-195.28 91.01 41.94 58.46 83.57 93.08
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-CsOsOsH) + group(Cs-OsHHH) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(507) SX(507) COC(O[Pt])C(OC)OC=O 149.12
508.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-199.75 89.12 42.16 58.61 83.58 92.89
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(Cs-OsOsOsH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(508) SX(508) COC([Pt])OC(OC)OC=O 149.12
509.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-157.49 66.30 30.30 42.84 60.24 65.99
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsOsH) + group(Cs-OsHHH) + group(Cds-OdCsH)
+ group(Cds-OdOsH) + radical(CsCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*RO)
 SX(509) SX(509) COC(OC=O)C(=O)[Pt] 117.08
510.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.95 42.05 32.53 42.86 57.75 62.17
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(O2s-CsCs) + group(Cs-CsCsCsCs) + group(Cs-OsHHH)
+ group(Cds-OdOsH) + group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*OR)
 SX(510) SX(510) COC(OC#[Pt])OC=O 117.08
511.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-154.36 102.07 29.69 42.14 60.44 66.95
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(Cs-CsOsOsH) + group(Cs-OsHHH) + group(Cds-OdCsH) + group(Cds-OdOsH)
 S(511) S(511) COC(C=O)OC=O 118.09
512.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.02 65.44 33.59 45.41 63.02 68.72
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
group(Cs-OsHHH) + group(Cds-OdOsH) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR)
 SX(512) SX(512) COC(OC=O)OC=[Pt] 118.09
513.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-205.14 106.50 31.43 44.76 65.37 72.22
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-Cs(Cds-O2d)) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + group(Cds-OdOsH)
+ group(Cds-OdOsH)
 S(513) S(513) COC(OC=O)OC=O 134.09
514.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-217.41 107.66 32.88 46.81 66.57 73.23
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cs-OsHHH) + group(Cds-OdCsOs)
+ group(Cds-OdOsH)
 S(514) S(514) COC(OC=O)C(=O)O 134.09
515.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-184.55 66.33 36.08 52.08 68.74 73.80
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsH) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2)
 SX(515) SX(515) COC(OC=O)OC(O)=[Pt] 134.09
516.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-163.92 103.36 32.26 44.59 66.14 74.20
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + group(Cs-OsHHH) +
group(Cds-OdOsH)
 S(516) S(516) COC(OC)OC=O 120.10
517.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-209.28 110.76 37.42 52.97 72.73 79.64
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cds-OdOsH)
 S(517) S(517) COC(OC=O)OCO 136.10
518.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-191.40 60.93 33.06 46.71 65.94 71.84
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(O2s-Cs(Cds-O2d)) + group(Cs-OsOsOsH) + group(Cs-
OsHHH) + group(Cds-OdOsH) + group(Cds-OdOsH) + radical((O)CJOC). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
 SX(518) SX(518) COC(OC=O)OC(=[Pt])O[Pt] 133.08
519.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-150.85 57.27 30.08 42.95 60.52 66.11
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsOsH) + group(Cs-OsHHH) + group(Cds-OdCsH)
+ group(Cds-OdOsH) + radical(CsCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*)
 SX(519) SX(519) COC(OC=O)C(=[Pt])O[Pt] 117.08
520.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-149.06 60.59 31.97 45.78 64.66 71.08
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsOsH) + group(Cs-OsHHH) + group(Cds-OdCsH)
+ group(Cds-OdOsH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*)
 SX(520) SX(520) COC(OC=O)C([Pt])O[Pt] 118.09
521.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-250.80 61.74 34.14 49.53 70.38 77.07
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cs-
OsHHH) + group(Cds-OdCsOs) + group(Cds-OdOsH). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*RO-*)
 SX(521) SX(521) COC(OC=O)C(O)([Pt])O[Pt] 134.09
522.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-173.87 66.08 35.45 49.08 67.30 74.60
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
group(Cs-OsHHH) + group(Cds-OdOsH) + radical(CCsJOH). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
 SX(522) SX(522) COC(OC=O)C(O)[Pt] 119.10
523.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.65 64.78 35.27 48.37 64.09 69.67
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
group(Cs-OsHHH) + group(Cds-OdOsH) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR)
 SX(523) SX(523) COC(OC=O)C(O)=[Pt] 118.09
524.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-172.55 106.26 33.92 47.63 67.12 75.20
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-OsHHH) +
group(Cds-OdOsH)
 S(524) S(524) COC(CO)OC=O 120.10
525.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.47 55.02 27.79 41.46 59.33 65.89
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-OsHHH) +
group(Cds-OdOsH) + radical(CCJ2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2)
 SX(525) SX(525) COC(C=[Pt])OC=O 102.09
526.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-126.04 65.07 29.56 43.19 62.75 69.80
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-OsHHH) +
group(Cds-OdOsH) + radical(CJCO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3)
 SX(526) SX(526) COC(C[Pt])OC=O 103.10
527.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-135.07 95.53 29.78 42.89 62.87 70.83
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-OsHHH) + group(Cds-OdOsH)
 S(527) S(527) COC(C)OC=O 104.10
528.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-208.11 116.88 38.15 55.00 79.15 87.51
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-OsHHH)
+ group(Cds-OdOsH) + group(Cds-OdOsH)
 S(528) S(528) COC(COC=O)OC=O 148.11
529.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-249.73 133.23 46.84 67.36 95.94 106.32
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsOsH) + group(Cs-
CsOsOsH) + group(Cs-OsHHH) + group(Cs-OsHHH) + group(Cds-OdOsH) + group(Cds-
OdOsH)
 S(529) S(529) COC(OC=O)C(OC)OC=O 178.14
530.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.70 74.40 22.72 28.49 36.01 40.09
Thermo library: DFT_QCI_thermo
 S(530) S(530) [CH2]OCO 61.06
531.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-157.57 56.99 29.61 42.60 56.07 61.42
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cs-
OsOsHH) + group(Cds-OdCsOs) + radical(CCOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R)
 SX(531) SX(531) O=C(COCO)O[Pt] 105.07
532.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-164.87 54.55 30.29 46.47 57.54 62.73
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3)
 SX(532) SX(532) O=C([Pt])OCOCO 105.07
533.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-101.86 51.70 31.29 43.02 57.32 63.85
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
group(Cs-OsOsHH) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*CR3)
 SX(533) SX(533) OCOCCO[Pt] 91.09
534.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-128.85 45.64 31.45 47.31 58.69 64.62
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(CsJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR)
 SX(534) SX(534) OCOCOC[Pt] 91.09
535.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-163.46 68.68 34.02 47.21 61.17 67.38
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-
CsOsHH) + group(Cs-OsOsHH) + radical(CCOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R)
 SX(535) SX(535) OCOCC(O)O[Pt] 107.09
536.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-170.63 62.07 35.62 52.50 63.39 69.20
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + group(Cs-OsOsHH) + radical(OCJO). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R3)
 SX(536) SX(536) OCOCOC(O)[Pt] 107.09
537.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-157.79 76.16 38.96 54.66 73.83 81.85
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-CsOsHH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(CCOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(537) SX(537) COC(COCO)O[Pt] 121.11
538.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-164.97 69.54 40.55 59.96 75.92 83.71
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsOsHH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(538) SX(538) COC([Pt])OCOCO 121.11
539.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-116.54 49.99 27.78 39.91 50.32 55.10
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsOsHH) + group(Cds-OdCsH) +
radical(CsCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO)
 SX(539) SX(539) O=C([Pt])COCO 89.07
540.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.26 6.13 28.92 38.73 45.85 47.72
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsCs) + group(Cs-OsOsHH) +
group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*OR)
 SX(540) SX(540) OCOCOC#[Pt] 89.07
541.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.41 85.76 27.21 39.18 50.57 55.99
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-OsOsHH) + group(Cds-OdCsH)
 S(541) S(541) O=CCOCO 90.08
542.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.24 45.86 32.07 46.76 55.32 59.61
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR)
 SX(542) SX(542) OCOCOC=[Pt] 90.08
543.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-176.46 91.35 30.44 43.83 56.69 62.34
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsOsHH) + group(Cds-
OdCsOs)
 S(543) S(543) O=C(O)COCO 106.08
544.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-149.76 46.76 34.51 53.58 60.74 64.84
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + group(Cs-OsOsHH) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*R2)
 SX(544) SX(544) OCOCOC(O)=[Pt] 106.08
545.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-129.13 85.16 30.74 45.97 58.42 65.11
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) + group(Cs-OsHHH)
 S(545) S(545) COCOCO 92.09
546.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-174.50 89.81 35.88 54.41 64.67 70.71
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
group(Cs-OsOsHH)
 S(546) S(546) OCOCOCO 108.09
547.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-156.62 41.36 31.74 47.99 58.02 62.88
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*)
 SX(547) SX(547) OCOCOC(=[Pt])O[Pt] 105.07
548.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-109.90 40.96 27.43 40.12 50.47 55.26
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsOsHH) + group(Cds-OdCsH) +
radical(CsCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*)
 SX(548) SX(548) OCOCC(=[Pt])O[Pt] 89.07
549.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-108.11 44.28 29.29 42.97 54.63 60.15
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsOsHH) + group(Cds-OdCsH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*)
 SX(549) SX(549) OCOCC([Pt])O[Pt] 90.08
550.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-209.85 45.43 31.49 46.71 60.29 66.25
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cs-
OsOsHH) + group(Cds-OdCsOs). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*RO-*)
 SX(550) SX(550) OCOCC(O)([Pt])O[Pt] 106.08
551.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-136.39 51.23 32.75 44.98 57.71 63.36
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
group(Cs-OsOsHH) + radical(CCsJOH). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR)
 SX(551) SX(551) OCOCC(O)[Pt] 91.09
552.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.17 49.93 32.61 44.27 54.50 58.42
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
group(Cs-OsOsHH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR)
 SX(552) SX(552) OCOCC(O)=[Pt] 90.08
553.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-135.06 91.41 31.07 43.78 57.14 64.14
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-OsOsHH)
 S(553) S(553) OCCOCO 92.09
554.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.99 40.16 24.82 37.84 49.06 54.95
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) +
radical(CCJ2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2)
 SX(554) SX(554) OCOCC=[Pt] 74.08
555.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-88.55 50.22 26.56 39.59 52.35 58.89
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) +
radical(CJCO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(555) SX(555) OCOCC[Pt] 75.09
556.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.58 80.68 26.76 39.20 52.64 59.71
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsHHH) + group(Cs-OsOsHH)
 CCOCO(556) CCOCO(556) CCOCO 76.09
557.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-170.63 102.02 35.39 51.18 68.95 76.55
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-OsOsHH) +
group(Cds-OdOsH)
 S(557) S(557) O=COCCOCO 120.10
558.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-212.25 119.76 44.19 63.22 86.42 95.13
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsH)
 S(558) S(558) COC(COCO)OC=O 150.13
559.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-174.76 103.53 41.13 59.70 75.92 84.26
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
group(Cs-OsOsHH) + group(Cs-OsOsHH)
 S(559) S(559) OCOCCOCO 122.12
560.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-168.62 53.83 22.87 30.71 41.46 45.43
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cds-OdCsOs) +
radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(560) SX(560) O=C(O[Pt])C(O)O 91.04
561.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-169.75 54.65 22.53 30.25 41.03 44.84
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(561) SX(561) O=C([Pt])OC(O)O 91.04
562.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-109.45 47.08 24.96 31.85 42.99 47.97
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*CR3)
 SX(562) SX(562) OC(O)CO[Pt] 77.06
563.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-133.73 45.75 23.76 31.00 42.21 46.73
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
radical(CsJOCH3). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR)
 SX(563) SX(563) OC(O)OC[Pt] 77.06
564.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-171.04 64.06 27.71 36.05 46.91 51.50
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-
CsOsOsH) + radical(CCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R)
 SX(564) SX(564) OC(O)C(O)O[Pt] 93.06
565.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-175.51 62.17 27.93 36.20 46.92 51.32
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-
OsOsHH) + radical(OCJO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3)
 SX(565) SX(565) OC(O)OC(O)[Pt] 93.06
566.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-165.38 71.54 32.69 43.46 59.42 66.03
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-
CsOsOsH) + group(Cs-OsHHH) + radical(CCOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R)
 SX(566) SX(566) COC(O[Pt])C(O)O 107.09
567.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-169.85 69.64 32.91 43.60 59.43 65.84
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(567) SX(567) COC([Pt])OC(O)O 107.09
568.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-139.68 75.60 18.13 22.15 29.47 32.68
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsOsH)
 CH4O3(568) CH4O3(568) OC(O)O 64.04
569.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-127.59 46.83 21.13 27.86 35.92 39.04
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) + radical(CsCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO)
 SX(569) SX(569) O=C([Pt])C(O)O 75.04
570.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.05 22.58 23.32 27.89 33.58 35.17
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR)
 SX(570) SX(570) OC(O)OC#[Pt] 75.04
571.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-124.46 82.60 20.53 27.18 36.10 39.95
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cds-OdCsH)
 S(571) S(571) O=CC(O)O 76.05
572.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-81.12 45.96 24.38 30.43 38.86 41.70
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 SX(572) SX(572) OC(O)OC=[Pt] 76.05
573.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-187.51 88.19 23.75 31.85 42.21 46.30
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cds-OdCsOs)
 S(573) S(573) O=C(O)C(O)O 92.05
574.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-154.65 46.86 26.82 37.22 44.34 46.91
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-
OsOsHH) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2)
 SX(574) SX(574) OC(=[Pt])OC(O)O 92.05
575.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-134.02 85.26 22.49 29.83 41.96 47.04
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH)
 S(575) S(575) COC(O)O 78.07
576.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-179.38 91.29 28.21 38.03 48.32 52.76
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH)
 S(576) S(576) OCOC(O)O 94.07
577.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-161.50 41.46 24.01 31.75 41.52 45.00
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*)
 SX(577) SX(577) OC(O)OC(=[Pt])O[Pt] 91.04
578.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-120.95 37.80 20.76 28.09 35.99 39.22
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) + radical(CsCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*)
 SX(578) SX(578) OC(O)C(=[Pt])O[Pt] 75.04
579.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.16 41.12 22.63 30.93 40.15 44.12
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2O-*)
 SX(579) SX(579) OC(O)C([Pt])O[Pt] 76.05
580.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-220.90 42.27 24.83 34.67 45.83 50.21
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cds-OdCsOs).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*)
 SX(580) SX(580) OC(O)C(O)([Pt])O[Pt] 92.05
581.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-143.97 46.61 26.27 34.03 43.14 47.60
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
radical(CCsJOH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR)
 SX(581) SX(581) OC(O)C(O)[Pt] 77.06
582.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.76 45.31 26.11 33.34 39.89 42.70
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 SX(582) SX(582) OC(=[Pt])C(O)O 76.05
583.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-142.65 86.79 24.76 32.58 42.95 48.22
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH)
 S(583) S(583) OCC(O)O 78.07
584.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.57 35.54 18.53 26.59 34.92 38.99
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CCJ2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2)
 SX(584) SX(584) OC(O)C=[Pt] 60.05
585.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-96.14 45.59 20.27 28.34 38.23 42.94
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CJCO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(585) SX(585) OC(O)C[Pt] 61.06
586.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-105.17 76.06 20.49 27.93 38.57 43.74
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-CsHHH)
 S(586) S(586) CC(O)O 62.07
587.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-178.21 97.40 29.04 40.05 54.75 60.61
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cds-OdOsH)
 S(587) S(587) O=COCC(O)O 106.08
588.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-219.83 115.14 37.72 52.31 71.72 79.40
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + group(Cds-OdOsH)
 S(588) S(588) COC(OC=O)C(O)O 136.10
589.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-182.35 100.29 35.00 48.23 62.14 68.17
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
group(Cs-OsOsHH)
 S(589) S(589) OCOCC(O)O 108.09
590.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-189.93 94.29 28.54 37.26 47.57 52.40
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH)
 S(590) S(590) OC(O)C(O)O 94.07
591.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.94 56.41 18.31 23.92 29.67 32.23
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*)
 SX(591) SX(591) OCO.[Pt] 48.04
592.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
51.92 13.91 7.95 10.27 13.62 15.44
Gas phase thermo from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3)
 CH2X2(592) CH2X2(592) [Pt]C[Pt] 14.03
593.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.41 37.73 19.22 23.78 35.06 40.01
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*CR3)
 SX(593) SX(593) [Pt]OCCO[Pt] 60.05
594.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.04 32.33 18.69 26.75 36.86 40.93
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) +
radical(CsJOCH3). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR)
 SX(594) SX(594) [Pt]COCO[Pt] 60.05
595.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
21.69 37.87 18.43 26.53 36.66 41.33
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CsJOOC) +
radical(CsJOOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(595) SX(595) [Pt]COOC[Pt] 60.05
596.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-50.03 56.84 27.02 36.31 52.06 58.46
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
group(Cs-OsHHH) + radical(CCOJ) + radical(CCOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*CR3)
 SX(596) SX(596) COC(CO[Pt])O[Pt] 90.08
597.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-73.95 54.79 25.96 33.83 51.63 57.68
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(CsJOCH3). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
 SX(597) SX(597) COC(O[Pt])OC[Pt] 90.08
598.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.16 56.23 27.80 39.38 54.20 59.99
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R3)
 SX(598) SX(598) COC([Pt])OCO[Pt] 90.08
599.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.90 57.05 29.42 40.67 55.38 61.14
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cs-OsHHH) + radical(OCJO) + radical(CsJOOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(599) SX(599) COC([Pt])OOC[Pt] 90.08
600.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.36 37.21 13.49 19.48 29.97 34.62
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCOJ) +
radical(CJCO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(600) SX(600) [Pt]CCO[Pt] 44.05
601.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.27 25.93 16.29 22.54 30.59 34.50
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CsJOCH3) +
radical(CsJOCH3). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR)
 SX(601) SX(601) [Pt]COC[Pt] 44.05
602.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
50.27 30.42 21.21 29.97 36.60 37.93
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(OCOJ) + radical(OCOJ) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
 SX(602) SX(602) [Pt]OCOC(=[Pt])O[Pt] 74.04
603.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
100.52 31.23 22.90 31.17 37.88 39.06
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CsJOOC) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
 SX(603) SX(603) [Pt]COOC(=[Pt])O[Pt] 74.04
604.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
88.99 32.07 17.87 21.84 28.57 30.93
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*)
 SX(604) SX(604) [Pt]OCC(=[Pt])O[Pt] 58.04
605.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
86.42 25.78 18.63 25.33 30.26 31.55
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) +
radical(CsJOCH3) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*)
 SX(605) SX(605) [Pt]COC(=[Pt])O[Pt] 58.04
606.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
60.73 39.16 19.79 24.16 32.53 36.15
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CCOJ) + radical(CCsJOH). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2O-*)
 SX(606) SX(606) [Pt]OCC([Pt])O[Pt] 59.04
607.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
21.69 31.12 19.00 24.24 32.55 35.77
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) +
radical(OCJO) + radical(CsJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*)
 SX(607) SX(607) [Pt]COC([Pt])O[Pt] 59.04
608.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.54 45.29 21.13 26.75 36.23 39.89
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CCOJ) + radical(Cs_P). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*RO-*)
 SX(608) SX(608) OC([Pt])(CO[Pt])O[Pt] 75.04
609.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.40 43.73 20.47 25.16 35.60 38.56
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(Cs_P) + radical(CsJOCH3). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
 SX(609) SX(609) OC([Pt])(O[Pt])OC[Pt] 75.04
610.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.86 62.18 15.03 20.48 27.45 31.17
Thermo library: DFT_QCI_thermo
 C2H4O(610) C2H4O(610) C=CO 44.05
611.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.95 69.42 16.76 21.96 30.34 34.75
Thermo library: DFT_QCI_thermo
 C2H5O(611) C2H5O(611) [CH2]CO 45.06
612.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.26 71.45 21.05 29.00 36.70 41.29
Thermo library: DFT_QCI_thermo
 S(612) S(612) [O]CCO 61.06
613.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-50.00 75.15 21.70 28.97 36.78 40.62
Thermo library: DFT_QCI_thermo
 S(613) S(613) O[CH]CO 61.06
614.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-91.51 47.69 22.37 29.72 40.30 46.05
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111((CR3OR)*)
 SX(614) SX(614) OCCO.[Pt] 62.07
615.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-122.66 93.95 25.84 35.73 48.64 54.38
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsHH) + group(Cds-OdCsH)
 S(615) S(615) O=CC(O)CO 90.08
616.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-178.21 98.78 29.04 40.05 54.75 60.61
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cds-OdOsH)
 S(616) S(616) O=COC(O)CO 106.08
617.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-185.71 99.53 29.09 40.36 54.82 60.70
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsHH) + group(Cds-
OdCsOs)
 S(617) S(617) O=C(O)C(O)CO 106.08
619.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.24 26.12 11.41 15.27 19.69 21.65
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3)
 HCCOX(619) HCCOX(619) O=C=C[Pt] 41.03
620.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-57.74 32.37 19.58 26.34 34.27 36.01
Gas phase thermo from Thermo group additivity estimation: missing(O2d-Cdd) +
group(Cds-(Cdd-O2d)CsH) + group(Cds-O2d(Cds-Cds)H) + missing(Cdd-CdO2d).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2)
 SX(620) SX(620) O=CC([Pt])C(=O)[Pt] 70.05
621.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-73.28 39.70 19.63 28.81 38.50 41.44
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(Cd-Cd(CO)H) + group(Cds-CdsOsH) + group(Cds-O2d(Cds-Cds)H) +
radical(C=COJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(621) SX(621) O=CC([Pt])C=O 71.05
622.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-126.69 36.33 24.84 36.06 45.33 48.80
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) +
group(Cds-CdsOsH) + group(Cds-OdOsH) + radical(C=COJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
 SX(622) SX(622) O=COC([Pt])C=O 87.05
623.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-118.53 55.27 20.33 29.61 41.95 46.72
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsOs) + group(Cds-OdCsH) +
radical(CCJCO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(623) SX(623) O=CC([Pt])C(=O)O 87.05
624.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-46.67 29.21 18.63 26.91 39.38 45.12
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2CR3)
 SX(624) SX(624) CC([Pt])C=O 57.07
625.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-91.89 30.21 24.51 36.77 46.91 52.22
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-Cd))
+ group(O2s-(Cds-Cd)H) + group(Cs-OsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH)
+ radical(C=COJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR)
 SX(625) SX(625) COC([Pt])C=O 73.07
626.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-88.74 47.39 21.65 32.30 44.36 50.39
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-
CdsOsH) + radical(C=COJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3)
 SX(626) SX(626) O=CC([Pt])CO 73.07
627.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-137.25 36.24 29.65 45.21 53.16 57.82
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-Cd))
+ group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-OsOsHH) + group(Cds-CdsOsH) +
group(Cds-CdsOsH) + radical(C=COJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR)
 SX(627) SX(627) O=CC([Pt])OCO 89.07
628.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.44 48.37 22.43 30.50 39.95 41.75
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(Cd-Cd(CO)H) + group(Cds-CdsCsCs) +
group(Cds-O2d(Cds-Cds)H) + radical(C=COJ) + radical(C=COJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(628) SX(628) O=CC([Pt])C(=O)O[Pt] 86.05
629.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.56 35.30 25.40 35.26 42.10 44.75
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) +
group(Cds-CdsOsH) + group(Cds-OdOsH) + radical(C=COJ) + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR)
 SX(629) SX(629) O=CC([Pt])OC(=O)[Pt] 86.05
630.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.26 22.34 17.70 23.32 29.52 32.16
Gas phase thermo from Thermo group additivity estimation: group(Cds-CdsCsH) +
group(Cds-O2d(Cds-Cd)H) + group(CdJ2_singlet-Cds). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(R*bidentate)
 SX(630) SX(630) O=CC([Pt])C#[Pt] 54.05
631.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
68.95 44.18 18.80 26.53 35.06 38.48
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-
CdsOsH) + radical(CCOJ) + radical(C=COJ) + radical(C=CCJO) + radical(C=CJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2)
 SX(631) SX(631) O=CC([Pt])C(=[Pt])O[Pt] 70.05
632.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
36.32 17.47 22.26 27.43 31.91 33.36
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) +
group(CsJ2_singlet-CsH) + radical(C=COJ) + radical(Cs_P). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C#*OR)
 SX(632) SX(632) O=CC([Pt])OC#[Pt] 70.05
633.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-21.22 14.29 15.09 24.15 33.48 37.16
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2C=*R)
 SX(633) SX(633) O=CC([Pt])C=[Pt] 55.06
634.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
11.73 36.42 20.32 30.10 39.71 43.79
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-
CdsOsH) + radical(CCOJ) + radical(C=COJ) + radical(C=CCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
 SX(634) SX(634) O=CC([Pt])C([Pt])O[Pt] 71.05
635.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
5.62 32.02 24.98 35.39 40.37 42.87
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-Cd))
+ group(O2s-(Cds-Cd)H) + group(Cs-OsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH)
+ radical(C=COJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR)
 SX(635) SX(635) O=CC([Pt])OC=[Pt] 71.05
636.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-87.76 31.56 24.14 34.24 42.70 45.76
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(Cd-Cd(CO)H) + group(Cds-CdsOsH) + group(Cds-O2d(Cds-Cds)H). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
 SX(636) SX(636) O=CC([Pt])C(O)[Pt] 72.06
637.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.71 57.76 24.33 34.20 46.05 50.79
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsOsH) + group(Cds-CdsCsH) +
group(Cds-CdsOsH) + radical(CCOJ) + radical(C=COJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(637) SX(637) O=CC([Pt])C(O)O[Pt] 88.06
638.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-91.74 39.85 29.79 41.94 48.77 52.55
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-Cd))
+ group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-OsOsHH) + group(Cds-CdsOsH) +
group(Cds-CdsOsH) + radical(C=COJ) + radical(OCJO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
 SX(638) SX(638) O=CC([Pt])OC(O)[Pt] 88.06
639.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.54 37.94 22.61 30.66 38.05 40.44
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(Cd-Cd(CO)H) + group(Cds-CdsOsH) + group(Cds-O2d(Cds-Cds)H) +
radical(C=CJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2)
 SX(639) SX(639) O=CC([Pt])C(O)=[Pt] 71.05
640.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.92 44.30 25.57 35.26 44.36 48.02
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) +
group(Cds-CdsCsH) + group(Cds-CdsCsCs) + radical(C=COJ) + radical(CCOJ) +
radical(C=CCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2)
 SX(640) SX(640) O=CC([Pt])C(O)([Pt])O[Pt] 87.05
641.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.91 32.91 27.42 42.22 45.79 48.10
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-Cd))
+ group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-OsOsHH) + group(Cds-CdsOsH) +
group(Cds-CdsOsH) + radical(C=COJ) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2)
 SX(641) SX(641) O=CC([Pt])OC(O)=[Pt] 87.05
642.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.14 23.89 18.50 26.74 36.94 41.49
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
 SX(642) SX(642) O=CC([Pt])C[Pt] 56.06
643.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-124.30 58.01 25.97 39.71 56.16 62.80
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) +
group(Cds-CdsOsH) + group(Cds-OdOsH) + radical(C=COJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(643) SX(643) O=COCC([Pt])C=O 101.08
644.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-167.36 74.94 35.55 52.47 73.76 81.48
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsOsH) + group(Cs-
OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-OdOsH) +
radical(C=COJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(644) SX(644) COC(OC=O)C([Pt])C=O 131.11
645.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-128.43 60.89 31.71 48.22 63.14 70.50
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cs-
OsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(C=COJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(645) SX(645) O=CC([Pt])COCO 103.10
646.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-137.46 55.47 26.28 37.61 49.30 54.60
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsOsH) + group(Cds-CdsCsH) +
group(Cds-CdsOsH) + radical(C=COJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3)
 SX(646) SX(646) O=CC([Pt])C(O)O 89.07
647.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.98 48.30 19.69 28.90 41.08 46.58
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-
CdsOsH) + radical(CCOJ) + radical(C=COJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3)
 SX(647) SX(647) O=CC([Pt])CO[Pt] 72.06
648.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-46.14 34.29 23.32 34.63 43.12 47.52
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-Cd))
+ group(O2s-(Cds-Cd)H) + group(Cs-OsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH)
+ radical(C=COJ) + radical(C=COCJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR)
 SX(648) SX(648) O=CC([Pt])OC[Pt] 72.06
649.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.03 39.98 25.12 34.65 47.06 49.53
Gas phase thermo from Thermo group additivity estimation: group(Cd-Cd(CO)H) +
group(Cd-Cd(CO)H) + group(Cds-O2d(Cds-Cds)H) + group(Cds-O2d(Cds-Cds)H).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2)
 SX(649) SX(649) O=CC([Pt])C([Pt])C=O 84.07
650.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-2.17 7.82 9.42 13.17 16.56 17.91
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*(=C))
 C2OX(650) C2OX(650) O=C=C=[Pt] 40.02
651.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.65 34.66 19.63 25.25 30.59 30.75
Gas phase thermo from Thermo group additivity estimation: missing(O2d-Cdd) +
group(Cds-(Cdd-O2d)CsH) + group(Cds-O2d(Cds-Cds)H) + missing(Cdd-CdO2d) +
radical(C=CJC=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2)
 SX(651) SX(651) O=CC(=[Pt])C(=O)[Pt] 69.04
652.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-70.18 28.09 19.28 29.74 36.08 39.42
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cdd-CdsCds)
+ radical(C=COJ) + radical(C=COJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2)
 SX(652) SX(652) O=CC(=[Pt])C=O 70.05
653.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.20 44.06 24.03 33.25 40.88 43.58
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) +
group(Cds-CdsOsH) + group(Cds-OdOsH) + radical(C=COJ) + radical(C=CJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR)
 SX(653) SX(653) O=COC(=[Pt])C=O 86.05
654.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-106.83 34.60 24.53 34.90 40.71 43.65
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-
CdsOsH) + group(Cdd-CdsCds) + radical(C=COJ) + radical(C=COJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2)
 SX(654) SX(654) O=CC(=[Pt])C(=O)O 86.05
655.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.71 29.34 18.62 24.92 35.22 39.96
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(C=COJ) +
radical(Cds_S). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RCR3)
 SX(655) SX(655) CC(=[Pt])C=O 56.06
656.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.40 37.95 23.70 33.96 42.45 47.00
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-Cd))
+ group(O2s-(Cds-Cd)H) + group(Cs-OsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH)
+ radical(C=COJ) + radical(C=CJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR)
 SX(656) SX(656) COC(=[Pt])C=O 72.06
657.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.70 39.23 20.55 30.36 40.24 45.43
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-
CdsOsH) + radical(C=COJ) + radical(Cds_S). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2)
 SX(657) SX(657) O=CC(=[Pt])CO 72.06
658.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-92.76 43.97 28.84 42.40 48.71 52.61
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-Cd))
+ group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-OsOsHH) + group(Cds-CdsOsH) +
group(Cds-CdsOsH) + radical(C=COJ) + radical(C=CJO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*ROR)
 SX(658) SX(658) O=CC(=[Pt])OCO 88.06
659.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-73.35 35.39 22.05 31.44 37.37 39.77
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-
CdsOsH) + group(Cdd-CdsCds) + radical(C=COJ) + radical(C=COJ) + radical(C=COJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2)
 SX(659) SX(659) O=CC(=[Pt])C(=O)O[Pt] 85.04
660.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.07 43.03 24.71 32.26 37.94 39.40
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) +
group(Cds-CdsOsH) + group(Cds-OdOsH) + radical(C=COJ) + radical(C=CJO) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR)
 SX(660) SX(660) O=CC(=[Pt])OC(=O)[Pt] 85.04
661.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
81.61 21.44 17.19 22.97 26.68 28.42
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(Cds-CdsOsH) + group(Cdd-CdsCds) + group(CdJ2_singlet-(Cdd-Cds)) +
radical(C=COJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(R*bidentate)
 SX(661) SX(661) O=CC(=[Pt])C#[Pt] 53.04
662.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
125.84 45.99 18.44 24.62 31.25 33.69
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-
CdsOsH) + radical(CCOJ) + radical(C=COJ) + radical(C=CCJO) + radical(Cds_S) +
radical(C=CJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2)
 SX(662) SX(662) O=CC(=[Pt])C(=[Pt])O[Pt] 69.04
663.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
95.42 18.86 22.08 26.06 28.47 28.82
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) +
group(CsJ2_singlet-CsH) + radical(C=COJ) + radical(Cds_P) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR)
 SX(663) SX(663) O=CC(=[Pt])OC#[Pt] 69.04
664.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-15.55 34.18 15.19 21.51 28.93 32.19
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RC=*R)
 SX(664) SX(664) O=CC(=[Pt])C=[Pt] 54.05
665.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
68.62 39.61 19.96 28.20 35.89 39.02
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-
CdsOsH) + radical(CCOJ) + radical(C=COJ) + radical(C=CCJO) + radical(Cds_S).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2)
 SX(665) SX(665) O=CC(=[Pt])C([Pt])O[Pt] 70.05
666.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
62.83 38.40 23.45 31.83 35.71 37.55
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-Cd))
+ group(O2s-(Cds-Cd)H) + group(Cs-OsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH)
+ radical(C=COJ) + radical(C=CJO) + radical(CH2_triplet). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C=*ROR)
 SX(666) SX(666) O=CC(=[Pt])OC=[Pt] 70.05
667.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.80 28.54 24.52 35.21 40.60 43.91
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cdd-CdsCds)
+ radical(C=COJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2)
 SX(667) SX(667) O=CC(=[Pt])C(O)[Pt] 71.05
668.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-70.67 49.60 23.22 32.26 41.89 45.85
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsOsH) + group(Cds-CdsCsH) +
group(Cds-CdsOsH) + radical(CCOJ) + radical(C=COJ) + radical(Cds_S). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2)
 SX(668) SX(668) O=CC(=[Pt])C(O)O[Pt] 87.05
669.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.26 47.58 29.25 38.74 44.86 47.03
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-Cd))
+ group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-OsOsHH) + group(Cds-CdsOsH) +
group(Cds-CdsOsH) + radical(C=COJ) + radical(OCJO) + radical(C=CJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR)
 SX(669) SX(669) O=CC(=[Pt])OC(O)[Pt] 87.05
670.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.48 32.30 20.04 26.80 34.34 36.53
Gas phase thermo from Thermo group additivity estimation: group(O2s-CtH) +
group(Cds-O2d(Cds-Cds)H) + group(Ct-CtCs) + group(Ct-CtOs). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
 SX(670) SX(670) O=CC(=[Pt])C(O)=[Pt] 70.05
671.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
31.98 46.11 25.27 33.27 40.71 43.19
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) +
group(Cds-CdsCsH) + group(Cds-CdsCsCs) + radical(C=COJ) + radical(CCOJ) +
radical(C=CCJO) + radical(Cds_S). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2C-*R2)
 SX(671) SX(671) O=CC(=[Pt])C(O)([Pt])O[Pt] 86.05
672.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.47 42.24 28.60 40.27 41.96 43.15
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-Cd))
+ group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-OsOsHH) + group(Cds-CdsOsH) +
group(Cds-CdsOsH) + radical(C=COJ) + radical(C=CJO) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR)
 SX(672) SX(672) O=CC(=[Pt])OC(O)=[Pt] 86.05
673.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.44 17.22 15.14 23.12 32.63 36.95
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2C=*R)
 SX(673) SX(673) O=CC(=[Pt])C[Pt] 55.06
674.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.26 49.85 24.87 37.77 52.02 57.84
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) +
group(Cds-CdsOsH) + group(Cds-OdOsH) + radical(C=COJ) + radical(Cds_S).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2)
 SX(674) SX(674) O=COCC(=[Pt])C=O 100.07
675.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-154.32 66.78 34.44 50.53 69.58 76.54
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsOsH) + group(Cs-
OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-OdOsH) +
radical(C=COJ) + radical(Cds_S). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2)
 SX(675) SX(675) COC(OC=O)C(=[Pt])C=O 130.10
676.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-115.40 52.73 30.62 46.27 59.01 65.54
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cs-
OsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(C=COJ) +
radical(Cds_S). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2)
 SX(676) SX(676) O=CC(=[Pt])COCO 102.09
677.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-124.42 47.31 25.18 35.67 45.17 49.65
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsOsH) + group(Cds-CdsCsH) +
group(Cds-CdsOsH) + radical(C=COJ) + radical(Cds_S). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*R2)
 SX(677) SX(677) O=CC(=[Pt])C(O)O 88.06
678.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-21.95 40.14 18.59 26.96 36.94 41.63
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-
CdsOsH) + radical(CCOJ) + radical(C=COJ) + radical(Cds_S). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2)
 SX(678) SX(678) O=CC(=[Pt])CO[Pt] 71.05
679.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-1.65 42.03 22.51 31.82 38.67 42.30
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-Cd))
+ group(O2s-(Cds-Cd)H) + group(Cs-OsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH)
+ radical(C=COJ) + radical(C=COCJ) + radical(C=CJO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*ROR)
 SX(679) SX(679) O=CC(=[Pt])OC[Pt] 71.05
680.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.04 26.76 22.76 33.75 44.19 47.34
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(Cd-Cd(CO)H) + group(Cds-CdsOsH) + group(Cds-O2d(Cds-Cds)H) + group(Cdd-
CdsCds) + radical(C=COJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R2C=*R)
 SX(680) SX(680) O=CC(=[Pt])C([Pt])C=O 83.07
681.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.03 46.76 21.21 29.38 39.67 42.58
Gas phase thermo from Thermo group additivity estimation: group(Cds-O2d(Cds-
Cds)H) + group(Cds-O2d(Cds-Cds)H) + group(Ct-CtCs) + group(Ct-CtCs). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RC=*R)
 SX(681) SX(681) O=CC(=[Pt])C(=[Pt])C=O 82.06
682.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.43 61.85 12.74 17.42 24.06 27.36
Thermo library: DFT_QCI_thermo
 C2H3O(682) C2H3O(682) [CH2]C=O 43.04
683.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.68 57.63 12.32 15.53 20.04 22.45
Thermo library: DFT_QCI_thermo
 C2H2O(683) C2H2O(683) C=C=O 42.04
684.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-105.53 50.34 21.47 29.53 42.17 47.02
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsOs) + group(Cds-OdCsH) +
radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(684) SX(684) O=CCC(=O)O[Pt] 87.05
685.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-103.53 50.70 21.53 31.10 42.13 46.30
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-OdOsH) +
radical((O)CJOCC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(685) SX(685) O=CCOC(=O)[Pt] 87.05
686.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-46.23 41.71 22.79 31.48 44.41 49.96
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*CR3)
 SX(686) SX(686) O=CCCO[Pt] 73.07
687.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.93 40.85 22.00 31.37 44.13 49.90
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-OsHHH) + group(Cds-OdCsH) + radical(CsJOCC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR)
 SX(687) SX(687) O=CCOC[Pt] 73.07
688.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-110.71 60.63 26.04 34.40 47.60 53.13
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsOsH) + group(Cds-OdCsH)
+ radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(688) SX(688) O=CCC(O)O[Pt] 89.07
689.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-109.54 56.64 26.97 37.25 49.36 54.46
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsOsHH) + group(Cds-OdCsH) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(689) SX(689) O=CCOC(O)[Pt] 89.07
690.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-105.04 68.11 30.95 41.88 60.10 67.65
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-OsHHH) +
group(Cds-OdCsH) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R)
 SX(690) SX(690) COC(CC=O)O[Pt] 103.10
691.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-103.88 64.11 31.87 44.75 61.95 68.94
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cds-OdCsH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3)
 SX(691) SX(691) COC([Pt])OCC=O 103.10
692.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-62.83 42.42 21.72 28.14 36.44 40.36
Gas phase thermo from Thermo group additivity estimation:
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsH) + group(Cds-OdCsH) +
radical(C=OCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO)
 SX(692) SX(692) O=CCC(=O)[Pt] 71.05
693.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.43 -2.56 20.51 26.48 32.82 33.85
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(Cs-CsCsCsCs) + group(Cds-OdCsH) + group(CsJ2_singlet-CsH) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR)
 SX(693) SX(693) O=CCOC#[Pt] 71.05
694.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-61.38 77.74 19.15 26.01 36.78 41.51
Thermo group additivity estimation: group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-
OdCsH) + group(Cds-OdCsH)
 S(694) S(694) O=CCC=O 72.06
695.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-15.15 40.43 23.43 31.50 41.35 44.85
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-OsHHH) + group(Cds-OdCsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 SX(695) SX(695) O=CCOC=[Pt] 72.06
696.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-124.43 84.70 22.33 30.67 42.92 47.81
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsOs) + group(Cds-OdCsH)
 S(696) S(696) O=CCC(=O)O 88.06
697.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-88.67 41.33 25.84 38.36 46.63 50.12
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsOsHH) + group(Cds-OdCsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2)
 SX(697) SX(697) O=CCOC(O)=[Pt] 88.06
698.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.04 79.73 22.11 30.75 44.38 50.46
Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-O2d)OsHH) +
group(Cs-OsHHH) + group(Cds-OdCsH)
 S(698) S(698) COCC=O 74.08
699.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-95.28 37.51 22.97 32.62 42.60 46.46
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-OdOsH) +
radical((O)CJOCC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*)
 SX(699) SX(699) O=CCOC(=[Pt])O[Pt] 87.05
700.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.19 33.39 21.41 28.27 36.72 40.47
Gas phase thermo from Thermo group additivity estimation:
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsH) + group(Cds-OdCsH) +
radical(C=OCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*)
 SX(700) SX(700) O=CCC(=[Pt])O[Pt] 71.05
701.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.08 36.26 21.20 29.78 40.81 45.61
Gas phase thermo from Thermo group additivity estimation:
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsH) + group(Cds-OdCsH). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2O-*)
 SX(701) SX(701) O=CCC([Pt])O[Pt] 72.06
702.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-157.82 38.78 23.40 33.52 46.49 51.71
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsOs) + group(Cds-OdCsH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*)
 SX(702) SX(702) O=CCC(O)([Pt])O[Pt] 88.06
703.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.64 43.17 24.60 32.41 43.80 49.26
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH) + radical(CCsJOH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR)
 SX(703) SX(703) O=CCC(O)[Pt] 73.07
704.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.42 41.87 24.41 31.76 40.52 44.36
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 SX(704) SX(704) O=CCC(O)=[Pt] 72.06
705.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.31 83.35 23.13 30.92 43.62 49.88
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-CsOsHH) + group(Cds-OdCsH)
 S(705) S(705) O=CCCO 74.08
706.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-21.19 31.57 18.94 25.50 35.55 40.11
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCJ2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RCR3)
 SX(706) SX(706) O=CCC=[Pt] 56.06
707.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.35 33.35 19.97 27.46 39.05 44.28
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2CR3)
 SX(707) SX(707) O=CCC[Pt] 57.07
708.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-45.04 73.50 18.81 26.00 38.71 44.93
Thermo library: DFT_QCI_thermo
 C3H6O(708) C3H6O(708) CCC=O 58.08
709.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-117.88 93.97 27.28 38.41 55.50 62.28
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH) + group(Cds-OdOsH)
 S(709) S(709) O=CCCOC=O 102.09
710.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-159.50 111.71 36.08 50.68 72.38 81.10
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-OsHHH) + group(Cds-OdCsH)
+ group(Cds-OdOsH)
 S(710) S(710) COC(CC=O)OC=O 132.11
711.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-122.01 96.86 33.18 46.80 62.50 69.93
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-OsOsHH) + group(Cds-OdCsH)
 S(711) S(711) O=CCCOCO 104.10
712.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-129.60 92.24 26.87 35.64 48.24 54.05
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsH)
 S(712) S(712) O=CCC(O)O 90.08
713.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.12 39.38 24.17 37.01 51.37 55.82
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) +
group(Cds-OdCsH) + radical(C=COJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2CR3)
 SX(713) SX(713) O=CCC([Pt])C=O 85.08
714.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.49 39.14 24.10 35.29 47.39 50.84
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) +
group(Cds-OdCsH) + radical(C=COJ) + radical(Cds_S). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RCR3)
 SX(714) SX(714) O=CCC(=[Pt])C=O 84.07
715.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.26 87.43 25.19 33.99 48.92 55.67
Thermo group additivity estimation: group(Cs-(Cds-O2d)CsHH) +
group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsH) + group(Cds-OdCsH)
 S(715) S(715) O=CCCC=O 86.09
716.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-2.27 63.74 12.05 16.03 22.78 26.14
Thermo library: DFT_QCI_thermo
 C2H3O(716) C2H3O(716) C[C]=O 43.04
717.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-98.15 49.93 23.73 31.73 41.60 44.80
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-O2d)Cs) +
group(Cds-O2d(Cds-O2d)O2s) + radical(C=OC=OOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R)
 SX(717) SX(717) CC(=O)C(=O)O[Pt] 87.05
718.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.53 53.80 21.60 29.69 40.56 44.91
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3)
 SX(718) SX(718) CC(=O)OC(=O)[Pt] 87.05
719.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.89 37.72 23.16 32.52 45.11 50.31
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*CR3)
 SX(719) SX(719) CC(=O)CO[Pt] 73.07
720.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.23 37.26 21.53 31.39 45.42 50.99
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(Cs-(Cds-O2d)HHH) + group(Cs-OsHHH) + group(Cds-OdCsOs) +
radical(CsJOC(O)C). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR)
 SX(720) SX(720) CC(=O)OC[Pt] 73.07
721.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.60 58.91 25.52 34.68 46.96 52.48
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs)
+ radical(C=OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(721) SX(721) CC(=O)C(O)O[Pt] 89.07
722.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-139.49 54.63 24.62 35.45 49.43 55.54
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs)
+ radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(722) SX(722) CC(=O)OC(O)[Pt] 89.07
723.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-107.93 66.38 30.40 42.26 59.36 67.06
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)HHH) + group(Cs-OsHHH) +
group(Cds-OdCsCs) + radical(C=OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R)
 SX(723) SX(723) COC(O[Pt])C(C)=O 103.10
724.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-133.82 62.11 29.57 42.89 62.12 70.00
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-(Cds-O2d)HHH) + group(Cs-
OsHHH) + group(Cds-OdCsOs) + radical(OCJO). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R3)
 SX(724) SX(724) COC([Pt])OC(C)=O 103.10
725.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.80 30.72 18.57 26.87 35.21 38.90
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2)
 SX(725) SX(725) CC(=[Pt])OO 60.05
726.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-66.25 40.69 20.52 27.75 37.05 40.89
Gas phase thermo from Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH)
+ group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)H) + radical(CCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO)
 SX(726) SX(726) CC(=O)C(=O)[Pt] 71.05
727.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.51 13.27 20.06 24.69 32.46 35.60
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(Cs-(Cds-O2d)HHH) + group(Cds-CdsCsCs) + group(CsJ2_singlet-CsH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR)
 SX(727) SX(727) CC(=O)OC#[Pt] 71.05
728.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.46 75.59 19.51 26.73 37.85 42.23
Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) +
group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)H)
 S(728) S(728) CC(=O)C=O 72.06
729.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-45.10 38.43 21.07 29.72 41.39 45.94
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(Cs-(Cds-O2d)HHH) + group(Cs-OsHHH) + group(Cds-OdCsOs) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 SX(729) SX(729) CC(=O)OC=[Pt] 72.06
730.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.55 36.32 22.36 31.49 42.59 46.50
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR)
 SX(730) SX(730) CC(=[Pt])OC=O 72.06
731.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.02 87.56 21.41 29.18 40.65 45.23
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + group(Cds-OdOsH)
 S(731) S(731) CC(=O)OC=O 88.06
732.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.91 40.09 24.50 37.74 50.21 54.20
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH)
+ radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2)
 SX(732) SX(732) CC(=[Pt])OOC=O 88.06
733.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.79 81.38 23.35 31.93 43.94 48.10
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)O2s)
 S(733) S(733) CC(=O)C(=O)O 88.06
734.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-118.62 39.32 23.49 36.56 46.72 51.20
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs)
+ radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2)
 SX(734) SX(734) CC(=O)OC(O)=[Pt] 88.06
735.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-96.67 42.04 26.99 37.92 48.47 51.79
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsOs)
+ radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 SX(735) SX(735) CC(=[Pt])OC(=O)O 88.06
736.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.99 77.72 19.75 28.92 44.56 51.42
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(Cs-(Cds-O2d)HHH) + group(Cs-OsHHH) + group(Cds-OdCsOs)
 S(736) S(736) COC(C)=O 74.08
737.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-14.72 38.07 24.67 35.77 49.59 55.00
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsHHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2)
 SX(737) SX(737) COOC(C)=[Pt] 74.08
738.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-143.36 83.75 24.87 37.38 50.66 57.06
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-OsOsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs)
 S(738) S(738) CC(=O)OCO 90.08
739.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.08 44.10 29.80 44.23 55.78 60.62
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cs-OsOsHH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2)
 SX(739) SX(739) CC(=[Pt])OOCO 90.08
740.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.28 40.61 23.04 31.22 41.00 45.08
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*)
 SX(740) SX(740) CC(=O)OC(=[Pt])O[Pt] 87.05
741.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.62 42.10 24.94 34.07 43.53 46.64
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsOs)
+ radical(OC=OOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR)
 SX(741) SX(741) CC(=[Pt])OC(=O)O[Pt] 87.05
742.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.77 39.06 25.05 36.94 46.97 50.16
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH)
+ radical(CH2_triplet) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2)
 SX(742) SX(742) CC(=[Pt])OOC(=O)[Pt] 87.05
743.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-59.61 31.66 20.16 27.96 37.15 41.07
Gas phase thermo from Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH)
+ group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)H) + radical(CCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*)
 SX(743) SX(743) CC(=O)C(=[Pt])O[Pt] 71.05
744.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
49.83 47.02 21.57 27.95 35.63 38.26
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(CsJ2_singlet-CsH) + radical(CH2_triplet) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*R)
 SX(744) SX(744) CC(=[Pt])OOC#[Pt] 71.05
745.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-59.16 34.11 21.56 30.51 41.84 46.40
Gas phase thermo from Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH)
+ group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)H). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2O-*)
 SX(745) SX(745) CC(=O)C([Pt])O[Pt] 72.06
746.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
95.52 38.53 24.42 33.64 42.84 45.55
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsHHH) +
radical(CH2_triplet) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*R2)
 SX(746) SX(746) CC(=[Pt])OOC=[Pt] 72.06
747.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.16 54.38 26.78 35.34 48.68 52.60
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-OsOsOsH) +
group(Cs-CsHHH) + radical(OCOJ) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*ROR)
 SX(747) SX(747) CC(=[Pt])OC(O)O[Pt] 89.07
748.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-14.57 47.71 29.94 40.94 51.43 55.34
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cs-OsOsHH) + radical(OCJO) + radical(CH2_triplet). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C=*R2)
 SX(748) SX(748) CC(=[Pt])OOC(O)[Pt] 89.07
749.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-159.18 35.46 24.48 34.73 47.58 52.01
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-O2d)Cs) +
group(Cds-O2d(Cds-O2d)O2s). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*RO-*)
 SX(749) SX(749) CC(=O)C(O)([Pt])O[Pt] 88.06
750.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
50.15 42.37 29.55 42.10 49.03 51.17
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cs-OsOsHH) + radical(CH2_triplet) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2)
 SX(750) SX(750) CC(=[Pt])OOC(O)=[Pt] 88.06
751.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-106.97 33.59 25.18 35.88 45.15 50.72
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-
CdsOsH) + radical(C=C(C)OJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R2OR)
 SX(751) SX(751) CC(=O)C(O)[Pt] 73.07
752.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-62.48 41.32 24.55 32.80 41.06 45.30
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-
CdsOsH) + radical(C=C(C)OJ) + radical(C=CJO). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*ROR)
 SX(752) SX(752) CC(=O)C(O)=[Pt] 72.06
753.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-86.07 80.46 22.60 31.30 43.91 49.68
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) +
group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs)
 S(753) S(753) CC(=O)CO 74.08
754.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-44.69 39.20 28.09 40.00 49.53 54.21
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 SX(754) SX(754) CC(=[Pt])OCO 74.08
755.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.29 30.06 17.09 25.23 34.92 40.16
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(C=C(C)OJ) +
radical(Cds_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2)
 SX(755) SX(755) CC(=O)C=[Pt] 56.06
756.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-48.53 40.20 17.45 26.60 39.17 44.99
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(756) SX(756) CC(=O)C[Pt] 57.07
757.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.98 70.90 17.50 25.44 38.37 44.72
Thermo library: DFT_QCI_thermo
 C3H6O(757) C3H6O(757) CC(C)=O 58.08
758.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.95 32.04 23.77 31.95 43.02 48.19
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR)
 SX(758) SX(758) COC(C)=[Pt] 58.08
759.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-121.63 91.07 26.93 38.72 55.77 62.07
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) +
group(Cds-OdOsH)
 S(759) S(759) CC(=O)COC=O 102.09
760.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-80.25 49.82 32.41 47.41 61.31 66.63
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) +
group(Cds-OdOsH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR)
 SX(760) SX(760) CC(=[Pt])OCOC=O 102.09
761.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-166.72 110.27 35.04 50.25 72.43 80.69
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)HHH) + group(Cs-OsHHH) + group(Cds-OdCsCs)
+ group(Cds-OdOsH)
 S(761) S(761) COC(OC=O)C(C)=O 132.11
762.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.17 72.28 39.72 54.61 75.97 83.52
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) + group(Cs-OsOsOsH)
+ group(Cs-CsHHH) + group(Cs-OsHHH) + group(Cds-OdOsH) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR)
 SX(762) SX(762) COC(OC=O)OC(C)=[Pt] 132.11
763.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.76 93.96 32.64 47.24 62.58 69.82
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-OsOsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-
OdCsCs)
 S(763) S(763) CC(=O)COCO 104.10
764.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-84.39 52.71 38.16 55.92 68.31 74.32
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cs-OsOsHH) + group(Cs-OsOsHH) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR)
 SX(764) SX(764) CC(=[Pt])OCOCO 104.10
765.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-136.82 90.80 25.93 35.29 48.05 53.80
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs)
 S(765) S(765) CC(=O)C(O)O 90.08
766.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.27 52.81 30.46 39.62 51.82 56.45
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-OsOsOsH) +
group(Cs-CsHHH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR)
 SX(766) SX(766) CC(=[Pt])OC(O)O 90.08
767.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.42 39.39 25.40 35.35 46.52 50.63
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) +
radical(OCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR)
 SX(767) SX(767) CC(=[Pt])OCO[Pt] 73.07
768.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
31.52 37.26 24.37 34.95 46.92 51.40
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsHHH) +
radical(CsJOOC) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2)
 SX(768) SX(768) CC(=[Pt])OOC[Pt] 73.07
769.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.54 50.47 23.63 35.32 49.87 55.60
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) +
group(Cds-CdsOsH) + radical(C=COJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3)
 SX(769) SX(769) CC(=O)C([Pt])C=O 85.08
770.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-80.17 38.78 24.58 36.31 46.72 52.26
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-
CdsOsH) + group(Cdd-CdsCds) + radical(C=C(C)OJ) + radical(C=COJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2)
 SX(770) SX(770) CC(=O)C(=[Pt])C=O 84.07
771.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-73.73 87.31 24.49 34.11 48.79 55.28
Thermo group additivity estimation: group(Cs-(Cds-O2d)(Cds-O2d)HH) +
group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + group(Cds-OdCsH)
 S(771) S(771) CC(=O)CC=O 86.09
772.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-23.30 47.28 29.51 40.66 54.36 59.55
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(Cs-CsOsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-CsHHH) + group(Cds-OdCsH)
+ radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 SX(772) SX(772) CC(=[Pt])OCC=O 86.09
773.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-78.82 82.65 24.79 34.77 49.87 56.22
Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) +
group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)Cs)
 S(773) S(773) CC(=O)C(C)=O 86.09
774.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.24 45.27 27.17 38.86 54.43 60.64
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-
OdCsOs) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 SX(774) SX(774) CC(=O)OC(C)=[Pt] 86.09
775.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.14 69.87 16.77 23.56 30.21 32.60
Thermo library: DFT_QCI_thermo + radical(CsCJ=O)
 S(775) S(775) O=[C]CO 59.04
776.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.15 66.58 15.91 19.85 24.74 27.12
Thermo library: DFT_QCI_thermo
 S(776) S(776) O=C=CO 58.04
777.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-132.11 59.22 28.55 37.35 46.63 49.64
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-O2d(Cds-O2d)Cs) +
group(Cds-O2d(Cds-O2d)O2s) + radical(C=OC=OOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R)
 SX(777) SX(777) O=C(CO)C(=O)O[Pt] 103.05
778.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-153.49 63.09 26.39 35.30 45.64 49.70
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) +
group(Cds-OdCsOs) + group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(778) SX(778) O=C([Pt])OC(=O)CO 103.05
779.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.50 49.76 27.95 36.92 48.41 53.89
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsCs) + radical(C=OCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*CR3)
 SX(779) SX(779) O=C(CO)CO[Pt] 89.07
780.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-128.19 46.55 26.36 36.95 50.62 55.74
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsHHH) + group(Cds-OdCsOs)
+ radical(CsJOC(O)C). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R2OR)
 SX(780) SX(780) O=C(CO)OC[Pt] 89.07
781.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-147.56 68.20 30.33 40.29 52.01 57.30
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)OsHH) +
group(Cds-OdCsCs) + radical(C=OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R)
 SX(781) SX(781) O=C(CO)C(O)O[Pt] 105.07
782.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-173.45 63.92 29.44 41.01 54.60 60.30
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsOsHH) +
group(Cds-OdCsOs) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3)
 SX(782) SX(782) O=C(CO)OC(O)[Pt] 105.07
783.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-141.90 75.67 35.24 47.83 64.47 71.86
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)OsHH) +
group(Cs-OsHHH) + group(Cds-OdCsCs) + radical(C=OCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R)
 SX(783) SX(783) COC(O[Pt])C(=O)CO 119.10
784.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-167.79 71.40 34.35 48.50 67.20 74.78
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-
OsOsHH) + group(Cs-OsHHH) + group(Cds-OdCsOs) + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(784) SX(784) COC([Pt])OC(=O)CO 119.10
785.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-52.85 39.89 24.18 32.83 41.40 44.80
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2)
 SX(785) SX(785) OCC(=[Pt])OO 76.05
786.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-100.21 49.98 25.32 33.35 42.15 45.67
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)H) +
radical(CCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO)
 SX(786) SX(786) O=C([Pt])C(=O)CO 87.05
787.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.54 22.56 24.88 30.26 37.60 40.37
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-CdsCsCs) +
group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*OR)
 SX(787) SX(787) O=C(CO)OC#[Pt] 87.05
788.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-98.42 84.88 24.25 32.39 42.83 47.04
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) +
group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)H)
 S(788) S(788) O=CC(=O)CO 88.06
789.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.06 47.72 25.91 35.26 46.60 50.69
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsHHH) + group(Cds-OdCsOs)
+ radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 SX(789) SX(789) O=C(CO)OC=[Pt] 88.06
790.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-78.03 47.04 26.65 36.08 47.13 50.92
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cds-OdOsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 SX(790) SX(790) O=COC(=[Pt])CO 88.06
791.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-158.99 96.85 26.20 34.84 45.62 50.05
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + group(Cds-OdOsH)
 S(791) S(791) O=COC(=O)CO 104.06
792.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-110.39 50.82 28.80 42.31 54.71 58.64
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
group(Cds-OdOsH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2)
 SX(792) SX(792) O=COOC(=[Pt])CO 104.06
793.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-159.75 90.67 28.17 37.58 48.89 52.95
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)O2s)
 S(793) S(793) O=C(O)C(=O)CO 104.06
794.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-152.58 48.61 28.31 42.13 51.85 55.97
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsOsHH) +
group(Cds-OdCsOs) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2)
 SX(794) SX(794) O=C(CO)OC(O)=[Pt] 104.06
795.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-134.15 52.76 31.30 42.48 53.03 56.20
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
group(Cds-OdOsOs) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR)
 SX(795) SX(795) O=C(O)OC(=[Pt])CO 104.06
796.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-131.96 87.02 24.57 34.50 49.66 56.26
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-OsHHH) + group(Cds-OdCsOs)
 S(796) S(796) COC(=O)CO 90.08
797.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-52.20 48.80 28.99 40.31 54.20 59.40
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
group(Cs-OsHHH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2)
 SX(797) SX(797) COOC(=[Pt])CO 90.08
798.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-177.32 93.04 29.69 42.95 55.80 61.83
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsOsHH) + group(Cds-OdCsOs)
 S(798) S(798) O=C(CO)OCO 106.08
799.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.56 54.83 34.10 48.80 60.28 65.06
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-
CsOsHH) + group(Cs-OsOsHH) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*R2)
 SX(799) SX(799) OCOOC(=[Pt])CO 106.08
800.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-145.24 49.90 27.85 36.81 46.12 49.85
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) +
group(Cds-OdCsOs) + group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
 SX(800) SX(800) O=C(CO)OC(=[Pt])O[Pt] 103.05
801.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.10 52.82 29.22 38.69 48.01 51.08
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
group(Cds-OdOsOs) + radical(OC=OOJ) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR)
 SX(801) SX(801) O=C(O[Pt])OC(=[Pt])CO 103.05
802.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.25 49.79 29.35 41.51 51.48 54.59
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-O2s(Cds-O2d)) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
group(Cds-OdOsH) + radical(CH2_triplet) + radical((O)CJOC). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2)
 SX(802) SX(802) O=C([Pt])OOC(=[Pt])CO 103.05
803.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-93.57 40.95 24.98 33.53 42.30 45.83
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)H) +
radical(CCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*)
 SX(803) SX(803) O=C(CO)C(=[Pt])O[Pt] 87.05
804.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.34 57.74 25.91 32.49 40.15 42.70
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsCs) + group(Cs-CsOsHH) + group(Cs-
CsOsHH) + group(CsJ2_singlet-CsH) + radical(CH2_triplet) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R)
 SX(804) SX(804) OCC(=[Pt])OOC#[Pt] 87.05
805.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-93.12 43.40 26.39 36.07 47.01 51.16
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)H).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*)
 SX(805) SX(805) O=C(CO)C([Pt])O[Pt] 88.06
806.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
58.04 49.25 28.72 38.21 47.39 49.97
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
group(Cs-OsHHH) + radical(CH2_triplet) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2)
 SX(806) SX(806) OCC(=[Pt])OOC=[Pt] 88.06
807.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.64 65.10 32.05 39.53 53.25 57.30
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-
CsOsHH) + group(Cs-OsOsOsH) + radical(OCOJ) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR)
 SX(807) SX(807) OCC(=[Pt])OC(O)O[Pt] 105.07
808.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-52.06 58.44 34.25 45.52 55.96 59.76
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-
CsOsHH) + group(Cs-OsOsHH) + radical(OCJO) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2)
 SX(808) SX(808) OCC(=[Pt])OOC(O)[Pt] 105.07
809.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-193.14 44.75 29.33 40.26 52.80 56.75
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-O2d(Cds-O2d)Cs) +
group(Cds-O2d(Cds-O2d)O2s). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*RO-*)
 SX(809) SX(809) O=C(CO)C(O)([Pt])O[Pt] 104.06
810.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.67 53.10 33.85 46.67 53.53 55.61
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-
CsOsHH) + group(Cs-OsOsHH) + radical(CH2_triplet) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2)
 SX(810) SX(810) OCC(=[Pt])OOC(O)=[Pt] 104.06
811.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-143.01 45.11 28.63 39.81 49.35 55.10
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) +
group(Cds-CdsCsOs) + group(Cds-CdsOsH) + radical(C=C(C)OJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
 SX(811) SX(811) O=C(CO)C(O)[Pt] 89.07
812.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-98.52 52.84 27.91 36.82 45.11 49.79
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) +
group(Cds-CdsCsOs) + group(Cds-CdsOsH) + radical(C=C(C)OJ) + radical(C=CJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR)
 SX(812) SX(812) O=C(CO)C(O)=[Pt] 88.06
813.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-120.03 88.37 27.37 36.93 48.94 54.48
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs)
 S(813) S(813) O=C(CO)CO 90.08
814.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.17 49.93 32.61 44.27 54.50 58.42
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
group(Cs-OsOsHH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR)
 SX(814) SX(814) OCOC(=[Pt])CO 90.08
815.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.62 40.91 20.82 29.78 39.24 44.55
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cds-
CdsHH) + radical(C=C(C)OJ) + radical(Cds_P). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*R2)
 SX(815) SX(815) O=C(C=[Pt])CO 72.06
816.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.85 49.49 21.75 31.16 43.01 49.25
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cds-
CdsHH) + radical(C=C(C)OJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3)
 SX(816) SX(816) O=C(CO)C[Pt] 73.07
817.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.80 43.90 27.23 36.21 47.72 53.08
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-OsHHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 SX(817) SX(817) COC(=[Pt])CO 74.08
818.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-155.59 100.37 31.69 44.34 60.81 66.86
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) +
group(Cds-OdOsH)
 S(818) S(818) O=COCC(=O)CO 118.09
819.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-117.73 60.54 36.72 51.99 65.82 71.06
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR)
 SX(819) SX(819) O=COCOC(=[Pt])CO 118.09
820.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-200.68 119.56 39.92 55.93 77.29 85.60
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsHHH) +
group(Cds-OdCsCs) + group(Cds-OdOsH)
 S(820) S(820) COC(OC=O)C(=O)CO 148.11
821.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-156.65 83.00 43.98 59.15 80.51 87.87
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-CsOsHH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 SX(821) SX(821) COC(OC=O)OC(=[Pt])CO 148.11
822.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-159.73 103.25 37.45 52.81 67.72 74.59
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-
OsOsHH) + group(Cds-OdCsCs)
 S(822) S(822) O=C(CO)COCO 120.10
823.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-121.87 63.43 42.46 60.49 72.81 78.76
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-
CsOsHH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR)
 SX(823) SX(823) OCOCOC(=[Pt])CO 120.10
824.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-170.78 100.09 30.75 40.88 53.12 58.62
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs)
 S(824) S(824) O=C(CO)C(O)O 106.08
825.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-126.75 63.53 34.76 44.17 56.35 60.86
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-
CsOsHH) + group(Cs-OsOsOsH) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*ROR)
 SX(825) SX(825) OCC(=[Pt])OC(O)O 106.08
826.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.06 50.12 29.69 39.94 51.04 55.06
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
group(Cs-OsOsHH) + radical(OCOJ) + radical(CH2_triplet). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C=*ROR)
 SX(826) SX(826) OCC(=[Pt])OCO[Pt] 89.07
827.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.96 47.98 28.68 39.51 51.47 55.82
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
group(Cs-OsHHH) + radical(CsJOOC) + radical(CH2_triplet). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C=*R2)
 SX(827) SX(827) OCC(=[Pt])OOC[Pt] 89.07
828.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.31 63.29 28.38 39.32 53.46 58.61
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cd-
Cd(CO)H) + group(Cds-O2d(Cds-Cds)H) + radical(C=C(C)OJ). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(828) SX(828) O=CC([Pt])C(=O)CO 101.08
829.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-116.22 50.30 28.03 40.24 50.93 56.63
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) +
group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cdd-CdsCds) + radical(C=C(C)OJ) +
radical(C=COJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2)
 SX(829) SX(829) O=CC(=[Pt])C(=O)CO 100.07
830.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-107.70 96.61 29.31 39.76 53.75 60.12
Thermo group additivity estimation: group(O2s-CsH) +
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) +
group(Cds-OdCsH)
 S(830) S(830) O=CCC(=O)CO 102.09
831.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.78 58.00 33.75 45.36 58.64 64.08
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)OsHH) +
group(Cds-OdCsH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR)
 SX(831) SX(831) O=CCOC(=[Pt])CO 102.09
832.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-112.79 93.32 29.54 40.43 54.84 60.98
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) +
group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)Cs)
 S(832) S(832) CC(=O)C(=O)CO 102.09
833.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-87.21 54.56 31.99 44.42 59.61 65.39
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-CsHHH)
+ group(Cds-OdCsOs) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*ROR)
 SX(833) SX(833) CC(=[Pt])OC(=O)CO 102.09
834.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.72 56.00 31.42 43.50 58.87 65.09
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)HHH)
+ group(Cds-OdCsOs) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*ROR)
 SX(834) SX(834) CC(=O)OC(=[Pt])CO 102.09
835.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-146.75 101.23 34.37 46.02 59.92 65.80
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-O2d(Cds-O2d)Cs) +
group(Cds-O2d(Cds-O2d)Cs)
 S(835) S(835) O=C(CO)C(=O)CO 118.09
836.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-124.69 65.29 36.22 49.13 63.88 69.91
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR)
 SX(836) SX(836) O=C(CO)OC(=[Pt])CO 118.09
837.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-103.01 28.26 15.67 20.98 24.52 25.95
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(Cds-CdOsOs) + group(CdJ2_singlet-Cds) +
radical(C=COJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R)
 SX(837) SX(837) O=C(O)C#[Pt] 57.03
838.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.50 10.69 11.32 16.02 22.52 25.54
Thermo library: surfaceThermoPt111
 C2H3X(838) C2H3X(838) CC#[Pt] 27.05
839.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-46.52 31.24 13.38 18.54 24.92 28.14
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(Cs-CsOsHH) + group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*R)
 SX(839) SX(839) OCC#[Pt] 43.04
840.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
164.57 4.42 8.56 10.59 12.05 12.62
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(R*bidentate)
 C2X2(840) C2X2(840) [Pt]#CC#[Pt] 24.02
841.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
182.09 28.69 14.59 14.65 15.79 15.41
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(CsJ2_singlet-CsH) + group(CsJ2_singlet-CsH) + radical(Cs_P) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR)
 C2OX2(841) C2OX2(841) [Pt]#COC#[Pt] 40.02
842.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.05 42.41 15.21 19.80 26.35 28.48
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(CsJ2_singlet-CsH) + radical(CCOJ) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R)
 SX(842) SX(842) OC(C#[Pt])O[Pt] 58.04
843.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.08 41.86 17.70 25.96 36.73 40.55
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(Cs-CsOsHH) + group(Cds-OdOsH) + group(CsJ2_singlet-CsH) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R)
 SX(843) SX(843) O=COCC#[Pt] 71.05
844.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-123.70 59.60 26.44 38.07 54.07 59.17
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsOsH) + group(Cs-OsHHH) + group(Cds-OdOsH)
+ group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R)
 SX(844) SX(844) COC(C#[Pt])OC=O 101.08
845.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-86.21 44.75 23.44 34.46 43.70 48.26
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-CsOsHH) + group(CsJ2_singlet-CsH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R)
 SX(845) SX(845) OCOCC#[Pt] 73.07
846.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-93.80 40.13 17.16 23.21 29.57 32.30
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(CsJ2_singlet-CsH) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R)
 SX(846) SX(846) OC(O)C#[Pt] 59.04
847.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.50 30.56 17.25 22.98 31.66 35.03
Gas phase thermo from Thermo group additivity estimation: group(Cs-CsCsHH) +
group(Cds-OdCsH) + group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*CR3)
 SX(847) SX(847) O=CCC#[Pt] 55.06
848.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.92 30.10 16.54 23.49 31.32 35.13
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(Cs-(Cds-Cds)HHH) + group(Cd-CdCsOs) + group(CdJ2_singlet-Cds) +
radical(C=C(C)OJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R)
 SX(848) SX(848) CC(=O)C#[Pt] 55.06
849.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-103.56 40.10 21.78 28.70 36.15 39.51
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cd)OsHH) + group(Cd-CdCsOs) +
group(CdJ2_singlet-Cds) + radical(C=C(C)OJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C#*R)
 SX(849) SX(849) O=C(C#[Pt])CO 71.05
850.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.91 68.79 17.33 24.19 31.26 33.89
Thermo library: DFT_QCI_thermo + radical(OCJC=O)
 S(850) S(850) O=C[CH]O 59.04
851.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-148.63 59.65 24.56 33.82 47.10 51.79
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-CsCsOsH) + group(Cds-OdCsOs) + group(Cds-OdCsH)
+ radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(851) SX(851) O=CC(O)C(=O)O[Pt] 103.05
852.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-154.53 60.84 25.05 35.10 47.87 52.05
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(852) SX(852) O=CC(O)OC(=O)[Pt] 103.05
853.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.46 54.24 25.97 35.19 48.45 54.24
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsHH) + group(Cds-OdCsH)
+ radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*CR3)
 SX(853) SX(853) O=CC(O)CO[Pt] 89.07
854.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-118.51 51.94 26.18 35.98 48.97 53.94
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-OsHHH) + group(Cds-OdCsH) +
radical(CsJOCH3). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR)
 SX(854) SX(854) O=CC(O)OC[Pt] 89.07
855.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-151.05 71.23 28.73 39.27 52.54 57.65
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsOsH) +
group(Cds-OdCsH) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R)
 SX(855) SX(855) O=CC(O)C(O)O[Pt] 105.07
856.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-160.29 68.36 30.35 41.17 53.64 58.54
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-OsOsHH) +
group(Cds-OdCsH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3)
 SX(856) SX(856) O=CC(O)OC(O)[Pt] 105.07
857.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-145.39 78.70 33.60 46.86 64.93 72.22
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + group(Cds-OdCsH) + radical(CCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R)
 SX(857) SX(857) COC(O[Pt])C(O)C=O 119.10
858.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-154.63 75.84 35.21 48.75 66.04 73.10
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cds-OdCsH) + radical(OCJO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(858) SX(858) COC([Pt])OC(O)C=O 119.10
859.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-105.92 51.72 24.86 32.44 41.30 45.27
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(Cs-CsCsOsH) + group(Cds-OdCsH) + group(Cds-OdCsH) + radical(C=OCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO)
 SX(859) SX(859) O=CC(O)C(=O)[Pt] 87.05
860.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-33.06 28.77 25.04 31.51 39.31 41.45
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsCsCsCs) + group(Cds-OdCsH) + group(CsJ2_singlet-CsH)
+ radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR)
 SX(860) SX(860) O=CC(O)OC#[Pt] 87.05
861.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-104.47 87.04 22.26 30.31 41.67 46.34
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) +
group(Cds-OdCsH) + group(Cds-OdCsH)
 S(861) S(861) O=CC(O)C=O 88.06
862.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-65.90 52.16 26.76 35.51 45.45 48.99
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-OsHHH) + group(Cds-OdCsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 SX(862) SX(862) O=CC(O)OC=[Pt] 88.06
863.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-160.02 94.60 24.90 34.58 47.97 52.41
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-CsOsOsH) + group(Cds-OdCsH) + group(Cds-OdOsH)
 S(863) S(863) O=COC(O)C=O 104.06
864.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-167.52 94.01 25.47 34.98 47.78 52.68
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-CsCsOsH) + group(Cds-OdCsOs) + group(Cds-OdCsH)
 S(864) S(864) O=CC(O)C(=O)O 104.06
865.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-139.43 53.05 29.24 42.25 50.91 54.20
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-OsOsHH) +
group(Cds-OdCsH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2)
 SX(865) SX(865) O=CC(O)OC(O)=[Pt] 104.06
866.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-118.80 91.45 25.41 34.76 48.49 54.53
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-OsHHH) + group(Cds-OdCsH)
 S(866) S(866) COC(O)C=O 90.08
867.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-164.16 97.48 30.61 43.07 54.86 60.07
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-OsOsHH) + group(Cds-OdCsH)
 S(867) S(867) O=CC(O)OCO 106.08
868.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-146.28 47.65 26.49 36.63 48.32 52.21
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*)
 SX(868) SX(868) O=CC(O)OC(=[Pt])O[Pt] 103.05
869.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-99.28 42.69 24.55 32.56 41.59 45.37
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(Cs-CsCsOsH) + group(Cds-OdCsH) + group(Cds-OdCsH) + radical(C=OCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*)
 SX(869) SX(869) O=CC(O)C(=[Pt])O[Pt] 87.05
870.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-99.17 45.56 24.34 34.08 45.67 50.52
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(Cs-CsCsOsH) + group(Cds-OdCsH) + group(Cds-OdCsH). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C-*R2O-*)
 SX(870) SX(870) O=CC(O)C([Pt])O[Pt] 88.06
871.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-200.91 48.09 26.55 37.82 51.35 56.61
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-CsCsOsH) + group(Cds-OdCsOs) + group(Cds-
OdCsH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*)
 SX(871) SX(871) O=CC(O)C(O)([Pt])O[Pt] 104.06
872.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-123.98 53.77 27.36 37.17 48.85 53.75
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsHH) + group(Cds-OdCsH)
+ radical(CCsJOH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR)
 SX(872) SX(872) O=CC(O)C(O)[Pt] 89.07
873.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.76 52.47 27.16 36.55 45.45 48.90
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsHH) + group(Cds-OdCsH)
+ radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 SX(873) SX(873) O=CC(O)C(O)=[Pt] 88.06
874.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.58 42.71 19.57 29.83 40.45 45.21
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-OdCsH) +
radical(CCJ2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2)
 SX(874) SX(874) O=CC(O)C=[Pt] 72.06
875.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.15 52.76 21.31 31.57 43.76 49.15
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CJCO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(875) SX(875) O=CC(O)C[Pt] 73.07
876.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.18 83.22 21.53 31.18 44.06 49.96
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) +
group(Cs-CsHHH) + group(Cds-OdCsH)
 S(876) S(876) CC(O)C=O 74.08
877.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-158.22 104.57 30.19 43.14 60.52 66.76
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsHH) + group(Cds-OdCsH) + group(Cds-
OdOsH)
 S(877) S(877) O=COCC(O)C=O 118.09
878.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-199.84 122.30 38.77 55.40 77.59 85.44
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsOsH) + group(Cs-OsHHH)
+ group(Cds-OdCsH) + group(Cds-OdOsH)
 S(878) S(878) COC(OC=O)C(O)C=O 148.11
879.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-162.36 107.45 35.89 51.68 67.32 74.52
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsHH) + group(Cs-OsOsHH)
+ group(Cds-OdCsH)
 S(879) S(879) O=CC(O)COCO 120.10
880.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-169.94 102.83 29.61 40.41 53.27 58.53
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH)
 S(880) S(880) O=CC(O)C(O)O 106.08
881.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-117.47 62.63 27.32 40.85 54.83 60.82
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)CsOsH) + group(Cds-CdsCsH) + group(Cds-
OdCsH) + group(Cds-CdsOsH) + radical(C=COJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R3)
 SX(881) SX(881) O=CC(O)C([Pt])C=O 101.08
882.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-104.43 54.47 26.22 38.90 50.70 55.86
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)CsOsH) + group(Cds-CdsCsH) + group(Cds-
OdCsH) + group(Cds-CdsOsH) + radical(C=COJ) + radical(Cds_S). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2)
 SX(882) SX(882) O=CC(=[Pt])C(O)C=O 100.07
883.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-109.61 99.40 27.90 38.83 53.94 60.17
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) +
group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsH) + group(Cds-OdCsH)
 S(883) S(883) O=CCC(O)C=O 102.09
884.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-116.83 96.62 27.64 38.42 53.62 60.18
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) +
group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + group(Cds-OdCsH)
 S(884) S(884) CC(=O)C(O)C=O 102.09
885.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.05 59.00 32.84 44.67 58.46 63.70
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cds-OdCsH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR)
 SX(885) SX(885) CC(=[Pt])OC(O)C=O 102.09
886.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-150.79 105.91 32.45 44.05 58.62 65.02
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsCsOsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) + group(Cds-OdCsH)
 S(886) S(886) O=CC(O)C(=O)CO 118.09
887.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.53 69.72 37.15 49.29 62.86 68.20
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsOsH) +
group(Cs-CsOsHH) + group(Cds-OdCsH) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR)
 SX(887) SX(887) O=CC(O)OC(=[Pt])CO 118.09
888.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-73.81 45.95 18.87 26.36 35.08 38.71
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(Cs-CsCsOsH) + group(Cds-OdCsH) + group(CsJ2_singlet-CsH) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R)
 SX(888) SX(888) O=CC(O)C#[Pt] 71.05
889.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-149.95 108.61 30.65 43.64 58.78 64.76
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cds-OdCsH) +
group(Cds-OdCsH)
 S(889) S(889) O=CC(O)C(O)C=O 118.09
890.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.79 67.80 16.52 22.56 30.78 33.75
Thermo library: DFT_QCI_thermo
 S(890) S(890) [CH2]C(=O)O 59.04
891.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-168.58 55.93 24.64 34.18 48.34 53.31
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsOs) +
group(Cds-OdCsOs) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R)
 SX(891) SX(891) O=C(O)CC(=O)O[Pt] 103.05
892.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-166.58 56.28 24.75 35.74 48.27 52.64
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) +
group(Cds-OdOsH) + radical((O)CJOCC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3)
 SX(892) SX(892) O=C(O)COC(=O)[Pt] 103.05
893.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-112.16 49.24 26.50 34.88 49.76 55.97
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-
OdCsOs) + radical(CCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*CR3)
 SX(893) SX(893) O=C(O)CCO[Pt] 89.07
894.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.98 46.43 25.23 36.01 50.28 56.24
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsHHH) + group(Cds-
OdCsOs) + radical(CsJOCC). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R2OR)
 SX(894) SX(894) O=C(O)COC[Pt] 89.07
895.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-173.76 66.22 29.32 39.02 53.69 59.51
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsHH) + group(Cs-
CsOsOsH) + group(Cds-OdCsOs) + radical(CCOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R)
 SX(895) SX(895) O=C(O)CC(O)O[Pt] 105.07
896.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-172.59 62.23 30.21 41.88 55.54 60.79
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cs-
OsOsHH) + group(Cds-OdCsOs) + radical(OCJO). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R3)
 SX(896) SX(896) O=C(O)COC(O)[Pt] 105.07
897.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-168.09 73.70 34.17 46.55 66.18 74.02
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-OsHHH) + group(Cds-OdCsOs) + radical(CCOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(897) SX(897) COC(CC(=O)O)O[Pt] 119.10
898.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-166.93 69.70 35.08 49.42 68.06 75.29
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cs-
OsOsHH) + group(Cs-OsHHH) + group(Cds-OdCsOs) + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(898) SX(898) COC([Pt])OCC(=O)O 119.10
899.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.88 48.00 24.93 32.82 42.54 46.72
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsOs) + group(Cds-OdCsH) +
radical(C=OCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO)
 SX(899) SX(899) O=C(O)CC(=O)[Pt] 87.05
900.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.62 3.03 23.73 31.15 38.92 40.20
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-(Cds-O2d)H) + group(Cs-CsCsCsCs) + group(Cds-OdCsOs) +
group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*OR)
 SX(900) SX(900) O=C(O)COC#[Pt] 87.05
901.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-78.20 46.02 26.64 36.17 47.46 51.20
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsHHH) + group(Cds-
OdCsOs) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 SX(901) SX(901) O=C(O)COC=[Pt] 88.06
902.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-187.48 88.91 25.53 35.34 49.04 54.13
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsOs) +
group(Cds-OdCsOs)
 S(902) S(902) O=C(O)CC(=O)O 104.06
903.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-151.72 46.92 29.06 43.01 52.74 56.47
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cs-
OsOsHH) + group(Cds-OdCsOs) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*R2)
 SX(903) SX(903) O=C(O)COC(O)=[Pt] 104.06
904.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-131.09 85.32 25.28 35.41 50.54 56.75
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-OsHHH) + group(Cds-OdCsOs)
 S(904) S(904) COCC(=O)O 90.08
905.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-158.33 43.09 26.20 37.27 48.74 52.80
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) +
group(Cds-OdOsH) + radical((O)CJOCC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*)
 SX(905) SX(905) O=C(O)COC(=[Pt])O[Pt] 103.05
906.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.24 38.97 24.62 32.93 42.83 46.82
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsOs) + group(Cds-OdCsH) +
radical(C=OCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*)
 SX(906) SX(906) O=C(O)CC(=[Pt])O[Pt] 87.05
907.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.13 43.22 24.43 34.42 46.96 51.95
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsOs) + group(Cds-OdCsH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*)
 SX(907) SX(907) O=C(O)CC([Pt])O[Pt] 88.06
908.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-220.87 42.99 26.63 38.17 52.64 58.05
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsOs) +
group(Cds-OdCsOs). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*)
 SX(908) SX(908) O=C(O)CC(O)([Pt])O[Pt] 104.06
909.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-146.69 48.76 27.81 37.10 49.89 55.63
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-
OdCsOs) + radical(CCsJOH). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R2OR)
 SX(909) SX(909) O=C(O)CC(O)[Pt] 89.07
910.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-92.47 47.46 27.63 36.43 46.62 50.72
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-
OdCsOs) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR)
 SX(910) SX(910) O=C(O)CC(O)=[Pt] 88.06
911.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-145.36 88.94 26.31 35.65 49.70 56.25
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsOs)
 S(911) S(911) O=C(O)CCO 90.08
912.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-84.03 36.29 22.20 30.48 42.23 46.98
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsOs) +
radical(CCJ2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*RCR3)
 SX(912) SX(912) O=C(O)CC=[Pt] 72.06
913.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-98.18 38.42 22.89 32.01 45.39 50.91
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsOs) +
radical(CJCC=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2CR3)
 SX(913) SX(913) O=C(O)CC[Pt] 73.07
914.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-107.88 78.22 22.07 30.97 45.39 51.78
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsOs)
 S(914) S(914) CCC(=O)O 74.08
915.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-180.93 99.56 30.49 43.10 61.60 68.56
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-
OdCsOs) + group(Cds-OdOsH)
 S(915) S(915) O=COCCC(=O)O 118.09
916.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-222.55 117.30 39.28 55.38 78.46 87.45
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-
OsHHH) + group(Cds-OdCsOs) + group(Cds-OdOsH)
 S(916) S(916) COC(CC(=O)O)OC=O 148.11
917.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-185.06 102.45 36.41 51.44 68.65 76.26
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-
OsOsHH) + group(Cds-OdCsOs)
 S(917) S(917) O=C(O)CCOCO 120.10
918.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-192.65 97.82 30.08 40.33 54.32 60.42
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsOsH) + group(Cds-
OdCsOs)
 S(918) S(918) O=C(O)CC(O)O 106.08
919.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-138.17 44.97 27.40 41.66 57.50 62.16
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsH) +
group(Cds-OdCsOs) + group(Cds-CdsOsH) + radical(C=COJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2CR3)
 SX(919) SX(919) O=CC([Pt])CC(=O)O 101.08
920.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-123.54 44.73 27.33 39.93 53.53 57.19
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsH) +
group(Cds-OdCsOs) + group(Cds-CdsOsH) + radical(C=COJ) + radical(Cds_S).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RCR3)
 SX(920) SX(920) O=CC(=[Pt])CC(=O)O 100.07
921.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-132.31 94.39 28.41 38.66 55.01 62.05
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsOs) +
group(Cds-OdCsH)
 S(921) S(921) O=CCCC(=O)O 102.09
922.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-136.78 92.90 27.70 38.78 54.89 61.61
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) +
group(Cds-OdCsOs)
 S(922) S(922) CC(=O)CC(=O)O 102.09
923.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-86.35 52.87 32.72 45.33 60.47 65.90
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-(Cds-O2d)H) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-
CsHHH) + group(Cds-OdCsOs) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*ROR)
 SX(923) SX(923) CC(=[Pt])OCC(=O)O 102.09
924.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-170.75 102.19 32.52 44.43 59.85 66.48
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) +
group(Cds-OdCsOs)
 S(924) S(924) O=C(O)CC(=O)CO 118.09
925.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-123.83 63.59 36.97 50.03 64.74 70.43
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR)
 SX(925) SX(925) O=C(O)COC(=[Pt])CO 118.09
926.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-80.55 36.15 20.46 27.64 37.78 41.40
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(Cs-CsCsHH) + group(Cds-OdCsOs) + group(CsJ2_singlet-CsH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*CR3)
 SX(926) SX(926) O=C(O)CC#[Pt] 71.05
927.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-172.66 104.99 31.11 43.50 60.05 66.52
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsOs) +
group(Cds-OdCsH)
 S(927) S(927) O=CC(O)CC(=O)O 118.09
928.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-195.36 98.60 31.69 43.31 61.09 68.45
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) +
group(Cds-OdCsOs) + group(Cds-OdCsOs)
 S(928) S(928) O=C(O)CCC(=O)O 118.09
929.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.34 77.88 16.31 21.42 31.64 36.33
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ) + radical(CCOJ)
 S(929) S(929) CC([O])[O] 60.05
930.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.75 80.61 18.70 23.62 31.76 35.41
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ) + radical(CJCO)
 S(930) S(930) [CH2]C([O])O 60.05
931.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-44.88 67.74 14.61 20.26 28.24 31.92
Thermo library: DFT_QCI_thermo
 S(931) S(931) CC([O])=O 59.04
932.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-73.31 64.35 21.28 27.69 33.35 36.20
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H)
+ group(Cds-CdsCsCs) + group(Cds-CdsHH)
 S(932) S(932) C=C(O)O 60.05
933.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-105.66 61.31 17.51 24.42 35.02 39.39
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111((CR4)*)
 SX(933) SX(933) CC(=O)O.[Pt] 60.05
934.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.17 77.29 19.71 26.05 34.84 39.08
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-CsHHH) + radical(Cs_P)
 S(934) S(934) C[C](O)O 61.06
935.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.41 78.35 18.42 24.66 35.15 40.02
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ)
 S(935) S(935) CC([O])O 61.06
936.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.82 87.51 22.86 30.69 43.08 47.51
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(O2s-CsCs) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) +
group(CsJ2_singlet-CsH)
 S(936) S(936) [C-]=[O+]OC(C)=O 88.06
937.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
26.14 89.23 27.38 33.32 42.09 45.59
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(O2s-(Cds-Cd)H) + group(O2s-CsCs) + group(Cds-CdsCsCs) + group(Cds-CdsHH) +
group(CsJ2_singlet-CsH)
 S(937) S(937) [C-]=[O+]OC(=C)O 88.06
938.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.82 87.51 22.86 30.69 43.08 47.51
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(O2s-CsCs) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) +
group(CsJ2_singlet-CsH)
 S(938) S(938) CC(=O)O[C-]=[OH+] 88.06
939.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.26 109.18 28.44 34.61 43.94 48.36
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-(Cds-Cd)H) +
group(O2s-CsH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + group(CsJ2_singlet-CsH)
 S(939) S(939) C=C(O)[O+]=[C-]O 88.06
940.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-86.42 90.87 27.92 38.69 49.50 54.15
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-CsCsOsOs) + group(Cs-CsHHH) + group(Cds-OdCsOs)
+ radical(C=OCOJ) + radical(CCOJ)
 S(940) S(940) CC([O])(O)C([O])=O 104.06
941.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.80 95.07 26.59 36.09 47.59 51.63
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-OdOsOs)
+ radical(OC=OOJ) + radical(Cs_P)
 S(941) S(941) C[C](O)OC([O])=O 104.06
942.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.33 96.40 27.00 34.85 47.53 53.10
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-CsHHH) + group(Cds-OdOsH) +
radical(CCOJ) + radical((O)CJOC)
 S(942) S(942) CC([O])(O)O[C]=O 104.06
943.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-48.80 94.99 29.45 40.51 51.94 55.49
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-O2s(Cds-O2d)) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-OdOsH)
+ radical(Cs_P) + radical((O)CJOC)
 S(943) S(943) C[C](O)OO[C]=O 104.06
944.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-160.37 86.47 24.42 38.76 53.60 58.70
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) +
group(Cds-OdOsH)
 S(944) S(944) CC(=O)OOC=O 104.06
945.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-100.56 89.19 28.44 39.90 51.19 55.04
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) +
group(O2s-O2s(Cds-O2d)) + group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-
CdsHH) + group(Cds-OdOsH)
 S(945) S(945) C=C(O)OOC=O 104.06
946.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-181.14 93.28 26.11 35.54 46.67 50.46
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + group(Cds-
OdOsOs)
 S(946) S(946) CC(=O)OC(=O)O 104.06
947.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-159.14 84.87 30.72 41.10 49.81 52.56
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-O2d)H) + group(Cds-CdsCsCs) + group(Cds-
OdOsOs) + group(Cds-CdsHH)
 S(947) S(947) C=C(O)OC(=O)O 104.06
948.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-44.43 92.14 27.58 37.09 50.21 56.33
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
radical(CC(C)(O)OJ) + radical(CCOJ)
 S(948) S(948) CC([O])(O)C[O] 90.08
949.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.76 92.37 27.07 37.33 50.63 55.60
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-OsOsHH) +
radical(OCOJ) + radical(Cs_P)
 S(949) S(949) C[C](O)OC[O] 90.08
950.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.34 95.87 26.91 34.87 48.37 54.88
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-CsHHH) + group(Cs-OsHHH) +
radical(CCOJ) + radical(CsJOCH3)
 S(950) S(950) [CH2]OC(C)([O])O 90.08
951.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.50 93.18 28.70 38.69 51.63 56.85
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-OsHHH) +
radical(Cs_P) + radical(CsJOOC)
 S(951) S(951) [CH2]OO[C](C)O 90.08
952.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-58.39 72.97 27.53 39.92 51.96 57.99
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
ring(12dioxetane)
 S(952) S(952) CC1(O)COO1 90.08
953.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-105.75 77.15 24.08 37.47 50.97 57.68
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-CsHHH) + group(Cs-OsOsHH) +
ring(Cyclobutane)
 S(953) S(953) CC1(O)OCO1 90.08
954.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-102.19 84.45 24.59 36.78 52.99 59.50
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-(Cds-O2d)HHH) + group(Cs-OsHHH) + group(Cds-OdCsOs)
 S(954) S(954) COOC(C)=O 90.08
955.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.37 87.18 28.57 38.06 50.39 55.93
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
group(O2s-(Cds-Cd)H) + group(Cs-OsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH)
 S(955) S(955) C=C(O)OOC 90.08
956.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.59 79.06 30.89 43.84 51.68 56.33
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(Cs-OsOsHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH)
 S(956) S(956) C=C(O)OCO 90.08
957.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-91.71 102.40 31.36 41.77 54.83 60.50
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsOsOsH) +
group(Cs-CsHHH) + radical(CC(C)(O)OJ) + radical(CCOJ)
 S(957) S(957) CC([O])(O)C([O])O 106.08
958.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-86.34 107.35 28.28 37.45 52.58 57.58
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-OsOsOsH) +
group(Cs-CsHHH) + radical(OCOJ) + radical(Cs_P)
 S(958) S(958) C[C](O)OC([O])O 106.08
959.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-88.09 103.92 32.34 40.86 53.42 59.55
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-CsHHH) +
group(Cs-OsOsHH) + radical(CCOJ) + radical(OCJO)
 S(959) S(959) CC([O])(O)O[CH]O 106.08
960.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.60 103.64 34.29 44.65 56.16 60.79
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
group(Cs-OsOsHH) + radical(Cs_P) + radical(OCJO)
 S(960) S(960) C[C](O)OO[CH]O 106.08
961.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-105.68 81.86 31.32 44.59 56.60 62.15
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsOsOsH) +
group(Cs-CsHHH) + ring(12dioxetane)
 S(961) S(961) CC1(O)OOC1O 106.08
962.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-150.33 90.76 26.38 37.09 53.41 59.90
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-OsOsOsH) +
group(Cs-CsHHH) + ring(Cyclobutane)
 S(962) S(962) CC1(O)OC(O)O1 106.08
963.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-144.93 94.78 29.66 43.21 58.86 64.21
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) +
group(O2s-O2s(Cds-O2d)) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-OdOsH)
 S(963) S(963) CC(O)OOC=O 106.08
964.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-183.22 95.14 28.37 39.10 54.07 60.93
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-CsHHH) + group(Cds-OdOsH)
 S(964) S(964) CC(O)(O)OC=O 106.08
965.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-147.55 90.48 29.72 45.24 59.17 65.12
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs)
 S(965) S(965) CC(=O)OOCO 106.08
966.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-87.73 93.20 33.92 46.14 57.16 61.29
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-OsOsHH) + group(Cds-CdsCsCs) +
group(Cds-CdsHH)
 S(966) S(966) C=C(O)OOCO 106.08
967.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-187.94 97.36 27.22 37.03 52.91 59.33
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs)
 S(967) S(967) CC(=O)OC(O)O 106.08
968.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-158.17 92.67 33.25 43.46 53.99 58.54
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-OsOsOsH) + group(Cds-CdsCsCs) +
group(Cds-CdsHH)
 S(968) S(968) C=C(O)OC(O)O 106.08
969.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-86.05 109.87 36.28 49.26 67.32 75.05
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsOsOsH) +
group(Cs-CsHHH) + group(Cs-OsHHH) + radical(CC(C)(O)OJ) + radical(CCOJ)
 S(969) S(969) COC([O])C(C)([O])O 120.10
970.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-80.67 114.83 34.34 44.42 65.27 72.39
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-OsOsOsH) +
group(Cs-CsHHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(Cs_P)
 S(970) S(970) COC([O])O[C](C)O 120.10
971.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.43 111.40 37.26 48.34 65.92 74.07
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-CsHHH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(CCOJ) + radical(OCJO)
 S(971) S(971) CO[CH]OC(C)([O])O 120.10
972.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.93 111.11 39.21 52.14 68.66 75.32
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(Cs_P) + radical(OCJO)
 S(972) S(972) CO[CH]OO[C](C)O 120.10
973.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-100.02 89.33 36.24 52.04 69.17 76.64
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsOsOsH) +
group(Cs-CsHHH) + group(Cs-OsHHH) + ring(12dioxetane)
 S(973) S(973) COC1OOC1(C)O 120.10
974.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-144.66 98.23 31.20 44.67 65.85 74.46
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-OsOsOsH) +
group(Cs-CsHHH) + group(Cs-OsHHH) + ring(Cyclobutane)
 S(974) S(974) COC1OC(C)(O)O1 120.10
975.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-141.88 97.95 34.64 52.71 71.72 79.62
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-(Cds-O2d)HHH) + group(Cs-
OsHHH) + group(Cds-OdCsOs)
 S(975) S(975) COCOOC(C)=O 120.10
976.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.07 100.68 38.67 53.85 69.31 75.96
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-OsOsHH) + group(Cs-
OsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH)
 S(976) S(976) C=C(O)OOCOC 120.10
977.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-182.27 106.21 31.69 44.70 65.47 73.74
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-(Cds-O2d)HHH) + group(Cs-OsHHH) +
group(Cds-OdCsOs)
 S(977) S(977) COC(O)OC(C)=O 120.10
978.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-152.50 101.52 38.16 50.99 66.46 73.10
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-Cd)) +
group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
group(Cds-CdsCsCs) + group(Cds-CdsHH)
 S(978) S(978) C=C(O)OC(O)OC 120.10
979.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.81 44.56 19.32 27.40 37.92 42.85
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(979) SX(979) CC(O)(O)[Pt] 61.06
980.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-128.76 51.54 23.27 30.39 41.68 47.60
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-CsHHH) +
radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(980) SX(980) CC(O)(O)O[Pt] 77.06
981.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-80.03 52.36 23.87 33.18 44.96 49.47
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(981) SX(981) CC(O)([Pt])OO 77.06
982.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.98 51.86 27.79 39.62 49.33 54.49
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsHHH) + group(Cds-OdCsH) +
radical(C=OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(982) SX(982) CC(O)(C=O)O[Pt] 89.07
983.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-133.37 56.56 23.64 34.81 49.77 55.25
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-OdOsH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(983) SX(983) CC(O)([Pt])OC=O 89.07
984.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-164.32 63.54 27.55 37.94 53.34 60.09
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-CsHHH) +
group(Cds-OdOsH) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R)
 SX(984) SX(984) CC(O)(O[Pt])OC=O 105.07
985.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-137.57 63.29 28.49 42.68 58.23 63.32
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-O2s(Cds-O2d)) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
group(Cds-OdOsH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3)
 SX(985) SX(985) CC(O)([Pt])OOC=O 105.07
986.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-175.03 57.45 31.01 44.27 55.44 60.84
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsCsOsOs) + group(Cs-CsHHH) +
group(Cds-OdCsOs) + radical(C=OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R)
 SX(986) SX(986) CC(O)(O[Pt])C(=O)O 105.07
987.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-189.49 62.28 28.27 41.25 55.65 60.54
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
group(Cds-OdOsOs) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3)
 SX(987) SX(987) CC(O)([Pt])OC(=O)O 105.07
988.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-123.09 60.39 28.18 37.88 54.18 62.13
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-CsHHH) +
group(Cs-OsHHH) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R)
 SX(988) SX(988) COC(C)(O)O[Pt] 91.09
989.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.38 61.27 28.70 40.70 57.70 64.15
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
group(Cs-OsHHH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3)
 SX(989) SX(989) COOC(C)(O)[Pt] 91.09
990.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-168.46 66.42 33.44 46.13 60.75 67.61
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsOs) +
group(Cs-CsHHH) + group(Cs-OsOsHH) + radical(CCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R)
 SX(990) SX(990) CC(O)(O[Pt])OCO 107.09
991.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-124.74 67.30 33.79 49.17 63.78 69.75
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-CsHHH) + group(Cs-OsOsHH) + radical(Cs_P). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(991) SX(991) CC(O)([Pt])OOCO 107.09
992.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-121.28 56.98 29.05 40.87 52.15 57.04
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsCsOsOs) + group(Cs-CsHHH) +
group(Cds-OdCsOs) + radical(C=OCOJ) + radical(CCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R)
 SX(992) SX(992) CC(O)(O[Pt])C(=O)O[Pt] 104.06
993.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-131.44 62.34 26.22 37.40 50.71 55.39
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
group(Cds-OdOsOs) + radical(OC=OOJ) + radical(Cs_P). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(993) SX(993) CC(O)([Pt])OC(=O)O[Pt] 104.06
994.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-123.97 63.67 26.58 36.30 50.58 56.91
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-CsHHH) +
group(Cds-OdOsH) + radical(CCOJ) + radical((O)CJOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(994) SX(994) CC(O)(O[Pt])OC(=O)[Pt] 104.06
995.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.44 62.26 29.04 41.88 54.99 59.27
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-O2s(Cds-O2d)) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
group(Cds-OdOsH) + radical(Cs_P) + radical((O)CJOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(995) SX(995) CC(O)([Pt])OOC(=O)[Pt] 104.06
996.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.51 53.09 27.49 33.91 45.06 48.93
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsCsCs) + group(Cs-CsHHH) +
group(CsJ2_singlet-CsH) + radical(CCOJ) + radical(Cs_P). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C#*OR)
 SX(996) SX(996) CC(O)(O[Pt])OC#[Pt] 88.06
997.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-58.70 60.24 24.82 32.88 43.28 47.23
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsCs) + group(Cs-CsOsOsH) + group(Cs-
CsHHH) + group(CsJ2_singlet-CsH) + radical(Cs_P) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*R)
 SX(997) SX(997) CC(O)([Pt])OOC#[Pt] 88.06
998.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.34 54.99 28.39 36.49 48.43 53.73
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-CsHHH) +
group(Cs-OsHHH) + radical(CCOJ) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*ROR)
 SX(998) SX(998) CC(O)(O[Pt])OC=[Pt] 89.07
999.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.01 51.75 27.68 38.52 50.57 54.49
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
group(Cs-OsHHH) + radical(Cs_P) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*R2)
 SX(999) SX(999) CC(O)([Pt])OOC=[Pt] 89.07
1000.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-126.57 68.51 32.48 43.91 57.54 63.35
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsOs) +
group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CC(C)(O)OJ) + radical(CCOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(1000) SX(1000) CC(O)(O[Pt])C(O)O[Pt] 106.08
1001.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-127.98 74.62 29.02 38.31 55.85 61.65
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-
OsOsOsH) + group(Cs-CsHHH) + radical(OCOJ) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(1001) SX(1001) CC(O)([Pt])OC(O)O[Pt] 106.08
1002.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-129.73 71.19 31.94 42.24 56.49 63.34
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsOs) +
group(Cs-CsHHH) + group(Cs-OsOsHH) + radical(CCOJ) + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(1002) SX(1002) CC(O)(O[Pt])OC(O)[Pt] 106.08
1003.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.24 70.91 33.89 45.96 59.38 64.48
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-CsHHH) + group(Cs-OsOsHH) + radical(Cs_P) + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(1003) SX(1003) CC(O)([Pt])OOC(O)[Pt] 106.08
1004.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-108.86 55.88 30.83 43.29 53.89 58.94
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsOs) +
group(Cs-CsHHH) + group(Cs-OsOsHH) + radical(CCOJ) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2)
 SX(1004) SX(1004) CC(O)(O[Pt])OC(O)=[Pt] 105.07
1005.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-58.37 55.60 32.80 47.00 56.71 60.12
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-CsHHH) + group(Cs-OsOsHH) + radical(Cs_P) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2)
 SX(1005) SX(1005) CC(O)([Pt])OOC(O)=[Pt] 105.07
1006.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-133.04 57.34 30.71 42.54 56.30 62.94
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + radical(CC(C)(O)OJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R)
 SX(1006) SX(1006) CC(O)(CO)O[Pt] 91.09
1007.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-137.51 59.45 29.38 43.32 56.69 62.97
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
group(Cs-OsOsHH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3)
 SX(1007) SX(1007) CC(O)([Pt])OCO 91.09
1008.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-95.56 45.24 26.41 37.97 51.78 58.52
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsHHH) + group(Cs-CsHHH) +
radical(CC(C)(O)OJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R)
 SX(1008) SX(1008) CC(C)(O)O[Pt] 75.09
1009.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-92.15 53.42 24.26 34.85 50.58 57.33
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-OsHHH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(1009) SX(1009) COC(C)(O)[Pt] 75.09
1010.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-168.60 67.96 35.05 49.93 68.20 75.32
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cds-OdOsH) + radical(CC(C)(O)OJ). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(O-*R)
 SX(1010) SX(1010) CC(O)(COC=O)O[Pt] 119.10
1011.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-173.07 70.06 33.70 50.74 68.47 75.38
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(Cs_P). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(1011) SX(1011) CC(O)([Pt])OCOC=O 119.10
1012.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-210.22 85.69 43.69 62.16 85.34 93.99
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsOs) +
group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CC(C)(O)OJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R)
 SX(1012) SX(1012) COC(OC=O)C(C)(O)O[Pt] 149.12
1013.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-211.99 92.52 40.93 58.08 83.05 92.31
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-OsOsOsH) + group(Cs-CsHHH) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(1013) SX(1013) COC(OC=O)OC(C)(O)[Pt] 149.12
1014.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-172.74 70.84 40.77 58.47 75.05 83.06
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsOs) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) + radical(CC(C)(O)OJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R)
 SX(1014) SX(1014) CC(O)(COCO)O[Pt] 121.11
1015.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-177.21 72.95 39.44 59.24 75.46 83.08
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-CsHHH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(1015) SX(1015) CC(O)([Pt])OCOCO 121.11
1016.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-180.32 66.22 34.53 47.15 61.06 67.06
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsOs) +
group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CC(C)(O)OJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R)
 SX(1016) SX(1016) CC(O)(O[Pt])C(O)O 107.09
1017.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-182.09 73.05 31.73 43.03 58.91 65.27
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-
OsOsOsH) + group(Cs-CsHHH) + radical(Cs_P). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R3)
 SX(1017) SX(1017) CC(O)([Pt])OC(O)O 107.09
1018.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.98 51.53 29.74 39.77 53.55 59.89
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + radical(CC(C)(O)OJ) + radical(CCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*CR3)
 SX(1018) SX(1018) CC(O)(CO[Pt])O[Pt] 90.08
1019.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.40 59.64 26.68 38.67 53.70 59.38
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
group(Cs-OsOsHH) + radical(OCOJ) + radical(Cs_P). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(1019) SX(1019) CC(O)([Pt])OCO[Pt] 90.08
1020.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-87.95 54.77 27.77 37.05 51.79 58.76
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-CsHHH) +
group(Cs-OsHHH) + radical(CCOJ) + radical(CsJOCH3). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
 SX(1020) SX(1020) CC(O)(O[Pt])OC[Pt] 90.08
1021.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-33.14 60.45 28.42 39.86 55.07 60.51
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
group(Cs-OsHHH) + radical(Cs_P) + radical(CsJOOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(1021) SX(1021) CC(O)([Pt])OOC[Pt] 90.08
1022.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.99 62.79 32.82 45.58 61.71 68.71
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH)
+ group(Cds-OdCsH) + radical(CC(C)(O)OJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R)
 SX(1022) SX(1022) CC(O)(CC=O)O[Pt] 103.10
1023.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-116.12 67.52 30.82 43.97 61.58 68.30
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-CsHHH) +
group(Cds-OdCsH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3)
 SX(1023) SX(1023) CC(O)([Pt])OCC=O 103.10
1024.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-124.34 60.06 33.21 47.68 61.32 68.33
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) +
group(Cds-OdCsCs) + radical(C=OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R)
 SX(1024) SX(1024) CC(=O)C(C)(O)O[Pt] 103.10
1025.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-146.07 65.51 28.45 42.19 61.60 69.40
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH)
+ group(Cds-OdCsOs) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3)
 SX(1025) SX(1025) CC(=O)OC(C)(O)[Pt] 103.10
1026.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-158.30 69.35 38.27 52.91 66.99 72.86
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsHHH) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) + radical(C=OCOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R)
 SX(1026) SX(1026) CC(O)(O[Pt])C(=O)CO 119.10
1027.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-180.03 74.81 33.29 47.73 66.82 74.14
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(1027) SX(1027) CC(O)([Pt])OC(=O)CO 119.10
1028.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-160.33 73.38 35.53 50.44 66.48 73.31
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-(Cds-O2d)CsOsH)
+ group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CC(C)(O)OJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R)
 SX(1028) SX(1028) CC(O)(O[Pt])C(O)C=O 119.10
1029.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-166.87 79.24 34.14 47.94 65.75 72.40
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-CsHHH) + group(Cds-OdCsH) + radical(Cs_P). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3)
 SX(1029) SX(1029) CC(O)([Pt])OC(O)C=O 119.10
1030.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-183.04 68.38 36.03 50.24 67.81 75.06
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsCsOsOs) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsOs) +
radical(CC(C)(O)OJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R)
 SX(1030) SX(1030) CC(O)(CC(=O)O)O[Pt] 119.10
1031.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-179.17 73.11 34.08 48.60 67.74 74.66
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3)
 SX(1031) SX(1031) CC(O)([Pt])OCC(=O)O 119.10
1032.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-100.99 103.18 38.21 52.80 69.06 76.03
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsOsOs) +
group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)(O)OJ) + radical(CC(C)(O)OJ)
 S(1032) S(1032) CC([O])(O)C(C)([O])O 120.10
1033.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.67 114.80 36.15 47.63 65.43 73.46
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-CsOsOsH) +
group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CCOJ) + radical(Cs_P)
 S(1033) S(1033) C[C](O)OC(C)([O])O 120.10
1034.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-44.17 114.52 38.08 51.48 68.15 74.72
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-CsHHH) + group(Cs-CsHHH) + radical(Cs_P) + radical(Cs_P)
 S(1034) S(1034) C[C](O)OO[C](C)O 120.10
1035.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-116.42 81.63 38.98 57.62 70.98 77.99
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsOsOs) +
group(Cs-CsHHH) + group(Cs-CsHHH) + ring(12dioxetane)
 S(1035) S(1035) CC1(O)OOC1(C)O 120.10
1036.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-158.30 94.74 32.49 46.42 66.41 75.63
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-CsOsOsOs) +
group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Cyclobutane)
 S(1036) S(1036) CC1(O)OC(C)(O)O1 120.10
1037.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-157.62 103.74 34.47 50.59 70.69 78.35
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) +
group(Cds-OdCsOs)
 S(1037) S(1037) CC(=O)OOC(C)O 120.10
1038.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-195.91 104.10 33.16 46.51 65.82 75.11
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) +
group(Cds-OdCsOs)
 S(1038) S(1038) CC(=O)OC(C)(O)O 120.10
1039.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.80 106.46 38.42 51.92 67.99 74.82
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
group(Cds-CdsCsCs) + group(Cds-CdsHH)
 S(1039) S(1039) C=C(O)OOC(C)O 120.10
1040.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-166.14 99.41 39.25 52.83 66.93 74.33
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsOsOs) + group(Cs-CsHHH) +
group(Cds-CdsCsCs) + group(Cds-CdsHH)
 S(1040) S(1040) C=C(O)OC(C)(O)O 120.10

Reactions (2045)

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Reactant 1:   Reactant 2:   Product 1:   Product 2:

 

Reaction List:

IndexReactionFamily
1. O2(24) + H(23) ⇔ O(25) + OH(26) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+4.7+5.8+6.3
Arrhenius(A=(1.04e+14,'cm^3/(mol*s)'), n=0, Ea=(15286,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 16.33
S298 (cal/mol*K) = 6.01
G298 (kcal/mol) = 14.54
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O2(24), OH(26); H(23), O(25); O2(24)+H(23)=O(25)+OH(26) 1.040000e+14 0.000 15.286
2. O(25) + H2(2) ⇔ H(23) + OH(26) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+5.1+6.2+6.9
MultiArrhenius(arrhenius=[Arrhenius(A=(3.818e+12,'cm^3/(mol*s)'), n=0, Ea=(7948,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.792e+14,'cm^3/(mol*s)'), n=0, Ea=(19170,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = 1.40
S298 (cal/mol*K) = 1.65
G298 (kcal/mol) = 0.91
! Library reaction: BurkeH2O2inArHe O(25)+H2(2)=H(23)+OH(26) 3.818000e+12 0.000 7.948 DUPLICATE ! Library reaction: BurkeH2O2inArHe O(25)+H2(2)=H(23)+OH(26) 8.792000e+14 0.000 19.170 DUPLICATE
3. OH(26) + H2(2) ⇔ H(23) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.1+6.6+6.9
Arrhenius(A=(2.16e+08,'cm^3/(mol*s)'), n=1.51, Ea=(3430,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -14.56
S298 (cal/mol*K) = -2.69
G298 (kcal/mol) = -13.76
! Library reaction: BurkeH2O2inArHe ! Flux pairs: OH(26), H2O(5); H2(2), H(23); OH(26)+H2(2)=H(23)+H2O(5) 2.160000e+08 1.510 3.430
4. OH(26) + OH(26) ⇔ O(25) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(33400,'cm^3/(mol*s)'), n=2.42, Ea=(-1930,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -15.96
S298 (cal/mol*K) = -4.34
G298 (kcal/mol) = -14.66
! Library reaction: BurkeH2O2inArHe ! Flux pairs: OH(26), H2O(5); OH(26), O(25); OH(26)+OH(26)=O(25)+H2O(5) 3.340000e+04 2.420 -1.930
5. H2(2) ⇔ H(23) + H(23) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -34.4-12.3-5.1-1.6
log10(k(10 bar)/[mole,m,s]) -33.4-11.3-4.1-0.6
ThirdBody(arrheniusLow=Arrhenius(A=(4.577e+19,'cm^3/(mol*s)'), n=-1.4, Ea=(104380,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H][H]"): 2.5, Molecule(smiles="O"): 12, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="[Ar]"): 0, Molecule(smiles="[He]"): 0})
H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.60
G298 (kcal/mol) = 97.17
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2(2), H(23); H2(2), H(23); H2(2)+M=H(23)+H(23)+M 4.577e+19 -1.400 104.380 Ar(27)/0.00/ He(28)/0.00/
6. Ar(27) + H2(2) ⇔ Ar(27) + H(23) + H(23) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.8-13.3-5.9-2.3
Arrhenius(A=(5.84e+18,'cm^3/(mol*s)'), n=-1.1, Ea=(104380,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.60
G298 (kcal/mol) = 97.17
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2(2), H(23); Ar(27), Ar(27); Ar(27), H(23); Ar(27)+H2(2)=Ar(27)+H(23)+H(23) 5.840000e+18 -1.100 104.380
7. He(28) + H2(2) ⇔ He(28) + H(23) + H(23) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.8-13.3-5.9-2.3
Arrhenius(A=(5.84e+18,'cm^3/(mol*s)'), n=-1.1, Ea=(104380,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.60
G298 (kcal/mol) = 97.17
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2(2), H(23); He(28), He(28); He(28), H(23); He(28)+H2(2)=He(28)+H(23)+H(23) 5.840000e+18 -1.100 104.380
8. O(25) + O(25) ⇔ O2(24) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.8+3.4+3.1+2.9
log10(k(10 bar)/[mole,m,s]) +4.8+4.4+4.1+3.9
ThirdBody(arrheniusLow=Arrhenius(A=(6.165e+15,'cm^6/(mol^2*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H][H]"): 2.5, Molecule(smiles="O"): 12, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="[Ar]"): 0, Molecule(smiles="[He]"): 0})
H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(25), O2(24); O(25), O2(24); O(25)+O(25)+M=O2(24)+M 6.165e+15 -0.500 0.000 Ar(27)/0.00/ He(28)/0.00/
9. Ar(27) + O(25) + O(25) ⇔ Ar(27) + O2(24) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+1.7+1.5+1.5
Arrhenius(A=(1.886e+13,'cm^6/(mol^2*s)'), n=0, Ea=(-1788,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(25), O2(24); Ar(27), Ar(27); O(25), Ar(27); Ar(27)+O(25)+O(25)=Ar(27)+O2(24) 1.886000e+13 0.000 -1.788
10. He(28) + O(25) + O(25) ⇔ He(28) + O2(24) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+1.7+1.5+1.5
Arrhenius(A=(1.886e+13,'cm^6/(mol^2*s)'), n=0, Ea=(-1788,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(25), O2(24); He(28), He(28); O(25), He(28); He(28)+O(25)+O(25)=He(28)+O2(24) 1.886000e+13 0.000 -1.788
11. O(25) + H(23) ⇔ OH(26) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.4+4.8+4.4+4.2
log10(k(10 bar)/[mole,m,s]) +6.4+5.8+5.4+5.2
ThirdBody(arrheniusLow=Arrhenius(A=(4.714e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H][H]"): 2.5, Molecule(smiles="O"): 12, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="[Ar]"): 0.75, Molecule(smiles="[He]"): 0.75})
H298 (kcal/mol) = -102.81
S298 (cal/mol*K) = -21.95
G298 (kcal/mol) = -96.27
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(25), OH(26); H(23), OH(26); O(25)+H(23)+M=OH(26)+M 4.714e+18 -1.000 0.000 Ar(27)/0.75/ He(28)/0.75/
12. H2O(5) ⇔ H(23) + OH(26) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -38.6-13.5-5.5-1.6
log10(k(10 bar)/[mole,m,s]) -37.6-12.5-4.5-0.6
ThirdBody(arrheniusLow=Arrhenius(A=(6.064e+27,'cm^3/(mol*s)'), n=-3.322, Ea=(120790,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H][H]"): 3, Molecule(smiles="O"): 0, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="[O][O]"): 1.5, Molecule(smiles="[He]"): 1.1, Molecule(smiles="N#N"): 2})
H298 (kcal/mol) = 118.76
S298 (cal/mol*K) = 26.29
G298 (kcal/mol) = 110.93
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O(5), H(23); H2O(5), OH(26); H2O(5)+M=H(23)+OH(26)+M 6.064e+27 -3.322 120.790 O2(24)/1.50/ He(28)/1.10/
13. H2O(5) + H2O(5) ⇔ H(23) + OH(26) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -39.1-13.6-5.3-1.2
Arrhenius(A=(1.006e+26,'cm^3/(mol*s)'), n=-2.44, Ea=(120180,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 118.76
S298 (cal/mol*K) = 26.29
G298 (kcal/mol) = 110.93
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O(5), H2O(5); H2O(5), H(23); H2O(5), OH(26); H2O(5)+H2O(5)=H(23)+OH(26)+H2O(5) 1.006000e+26 -2.440 120.180
14. O2(24) + H(23) ⇔ HO2(29) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.0+4.4+4.0+3.7
log10(k(10 bar)/[mole,m,s]) +6.0+5.4+5.0+4.7
Troe(arrheniusHigh=Arrhenius(A=(4.65084e+12,'cm^3/(mol*s)'), n=0.44, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9.042e+19,'cm^6/(mol^2*s)'), n=-1.5, Ea=(492.2,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={Molecule(smiles="[H][H]"): 3, Molecule(smiles="[O][O]"): 1.1, Molecule(smiles="[C-]#[O+]"): 2.7, Molecule(smiles="O=C=O"): 5.4, Molecule(smiles="O"): 21, Molecule(smiles="[He]"): 1.2, Molecule(smiles="N#N"): 1.5})
H298 (kcal/mol) = -49.25
S298 (cal/mol*K) = -21.76
G298 (kcal/mol) = -42.77
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O2(24), HO2(29); H(23), HO2(29); O2(24)+H(23)(+M)=HO2(29)(+M) 4.651e+12 0.440 0.000 O2(24)/1.10/ He(28)/1.20/ LOW/ 9.042e+19 -1.500 0.492 / TROE/ 5.000e-01 1e-30 1e+30 /
15. H(23) + HO2(29) ⇔ O2(24) + H2(2) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.0+7.3+7.5
Arrhenius(A=(2.75e+06,'cm^3/(mol*s)'), n=2.09, Ea=(-1451,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -54.95
S298 (cal/mol*K) = -1.84
G298 (kcal/mol) = -54.40
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(29), O2(24); H(23), H2(2); H(23)+HO2(29)=O2(24)+H2(2) 2.750000e+06 2.090 -1.451
16. H(23) + HO2(29) ⇔ OH(26) + OH(26) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.8+7.8
Arrhenius(A=(7.079e+13,'cm^3/(mol*s)'), n=0, Ea=(295,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -37.23
S298 (cal/mol*K) = 5.82
G298 (kcal/mol) = -38.96
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(29), OH(26); H(23), OH(26); H(23)+HO2(29)=OH(26)+OH(26) 7.079000e+13 0.000 0.295
17. O(25) + HO2(29) ⇔ O2(24) + OH(26) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.6+7.7+7.8
Arrhenius(A=(2.85e+10,'cm^3/(mol*s)'), n=1, Ea=(-723.93,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -53.56
S298 (cal/mol*K) = -0.19
G298 (kcal/mol) = -53.50
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(29), O2(24); O(25), OH(26); O(25)+HO2(29)=O2(24)+OH(26) 2.850000e+10 1.000 -0.724
18. OH(26) + HO2(29) ⇔ O2(24) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.6+7.5+7.5
Arrhenius(A=(2.89e+13,'cm^3/(mol*s)'), n=0, Ea=(-497,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -69.51
S298 (cal/mol*K) = -4.53
G298 (kcal/mol) = -68.16
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(29), O2(24); OH(26), H2O(5); OH(26)+HO2(29)=O2(24)+H2O(5) 2.890000e+13 0.000 -0.497
19. HO2(29) + HO2(29) ⇔ O2(24) + H2O2(30) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.1+6.9+7.3
MultiArrhenius(arrhenius=[Arrhenius(A=(4.2e+14,'cm^3/(mol*s)'), n=0, Ea=(11982,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(-1629.3,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -38.28
S298 (cal/mol*K) = -4.41
G298 (kcal/mol) = -36.97
! Library reaction: BurkeH2O2inArHe HO2(29)+HO2(29)=O2(24)+H2O2(30) 4.200000e+14 0.000 11.982 DUPLICATE ! Library reaction: BurkeH2O2inArHe HO2(29)+HO2(29)=O2(24)+H2O2(30) 1.300000e+11 0.000 -1.629 DUPLICATE
20. H2O2(30) ⇔ OH(26) + OH(26) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -8.0+1.8+4.8+6.2
log10(k(10 bar)/[mole,m,s]) -7.3+2.7+5.8+7.2
Troe(arrheniusHigh=Arrhenius(A=(2e+12,'s^-1'), n=0.9, Ea=(48749,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.49e+24,'cm^3/(mol*s)'), n=-2.3, Ea=(48749,'cal/mol'), T0=(1,'K')), alpha=0.43, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={Molecule(smiles="[H][H]"): 3.7, Molecule(smiles="O"): 7.5, Molecule(smiles="[O][O]"): 1.2, Molecule(smiles="N#N"): 1.5, Molecule(smiles="[C-]#[O+]"): 2.8, Molecule(smiles="OO"): 7.7, Molecule(smiles="O=C=O"): 1.6, Molecule(smiles="[He]"): 0.65})
H298 (kcal/mol) = 50.31
S298 (cal/mol*K) = 31.99
G298 (kcal/mol) = 40.77
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(30), OH(26); H2O2(30), OH(26); H2O2(30)(+M)=OH(26)+OH(26)(+M) 2.000e+12 0.900 48.749 O2(24)/1.20/ H2O2(30)/7.70/ He(28)/0.65/ LOW/ 2.490e+24 -2.300 48.749 / TROE/ 4.300e-01 1e-30 1e+30 /
21. H(23) + H2O2(30) ⇔ OH(26) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.5+6.8+6.9
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(3970,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -68.46
S298 (cal/mol*K) = 5.69
G298 (kcal/mol) = -70.15
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(30), H2O(5); H(23), OH(26); H(23)+H2O2(30)=OH(26)+H2O(5) 2.410000e+13 0.000 3.970
22. H(23) + H2O2(30) ⇔ HO2(29) + H2(2) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.9+6.5+6.8
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)'), n=0, Ea=(7950,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -16.67
S298 (cal/mol*K) = 2.56
G298 (kcal/mol) = -17.44
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(30), HO2(29); H(23), H2(2); H(23)+H2O2(30)=HO2(29)+H2(2) 4.820000e+13 0.000 7.950
23. O(25) + H2O2(30) ⇔ OH(26) + HO2(29) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.1+6.8+7.1
Arrhenius(A=(9.55e+06,'cm^3/(mol*s)'), n=2, Ea=(3970,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -15.27
S298 (cal/mol*K) = 4.22
G298 (kcal/mol) = -16.53
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(30), HO2(29); O(25), OH(26); O(25)+H2O2(30)=OH(26)+HO2(29) 9.550000e+06 2.000 3.970
24. OH(26) + H2O2(30) ⇔ HO2(29) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.5+6.9+7.1
MultiArrhenius(arrhenius=[Arrhenius(A=(1.74e+12,'cm^3/(mol*s)'), n=0, Ea=(318,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.59e+13,'cm^3/(mol*s)'), n=0, Ea=(7270,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -31.23
S298 (cal/mol*K) = -0.12
G298 (kcal/mol) = -31.19
! Library reaction: BurkeH2O2inArHe OH(26)+H2O2(30)=HO2(29)+H2O(5) 1.740000e+12 0.000 0.318 DUPLICATE ! Library reaction: BurkeH2O2inArHe OH(26)+H2O2(30)=HO2(29)+H2O(5) 7.590000e+13 0.000 7.270 DUPLICATE
25. H(23) + HO2(29) ⇔ O(25) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.4+7.6
Arrhenius(A=(2.9e+08,'cm^3/(mol*s)'), n=1.55, Ea=(-160.1,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -53.18
S298 (cal/mol*K) = 1.48
G298 (kcal/mol) = -53.62
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(29), H2O(5); H(23), O(25); H(23)+HO2(29)=O(25)+H2O(5) 2.900000e+08 1.550 -0.160
26. H(23) + HO2(29) ⇔ H2O2(30) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.7+7.7+7.7+7.7
log10(k(10 bar)/[mole,m,s]) +8.7+8.7+8.7+8.7
ThirdBody(arrheniusLow=Arrhenius(A=(6e+14,'cm^6/(mol^2*s)'), n=1.25, Ea=(-270,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -87.53
S298 (cal/mol*K) = -26.17
G298 (kcal/mol) = -79.73
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H(23), H2O2(30); HO2(29), H2O2(30); H(23)+HO2(29)+M=H2O2(30)+M 6.000e+14 1.250 -0.270
27. OH(26) + OH(26) ⇔ O2(24) + H2(2) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.4-4.2-0.4+1.5
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0.51, Ea=(50500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -17.73
S298 (cal/mol*K) = -7.66
G298 (kcal/mol) = -15.44
! Library reaction: BurkeH2O2inArHe ! Flux pairs: OH(26), O2(24); OH(26), H2(2); OH(26)+OH(26)=O2(24)+H2(2) 2.000000e+11 0.510 50.500
28. O(25) + H2O(5) ⇔ O2(24) + H2(2) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.4-8.1-2.9-0.3
Arrhenius(A=(1.07e+10,'cm^3/(mol*s)'), n=0.97, Ea=(68700,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -1.77
S298 (cal/mol*K) = -3.32
G298 (kcal/mol) = -0.78
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O(5), O2(24); O(25), H2(2); O(25)+H2O(5)=O2(24)+H2(2) 1.070000e+10 0.970 68.700
29. O(25) + H2O2(30) ⇔ O2(24) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.1+5.3+5.5
Arrhenius(A=(8.43e+11,'cm^3/(mol*s)'), n=0, Ea=(3970,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -84.79
S298 (cal/mol*K) = -0.31
G298 (kcal/mol) = -84.69
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(30), O2(24); O(25), H2O(5); O(25)+H2O2(30)=O2(24)+H2O(5) 8.430000e+11 0.000 3.970
30. O(25) + OH(26) ⇔ HO2(29) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.4+4.1+3.9+3.8
log10(k(10 bar)/[mole,m,s]) +5.4+5.1+4.9+4.8
ThirdBody(arrheniusLow=Arrhenius(A=(1e+15,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -65.58
S298 (cal/mol*K) = -27.77
G298 (kcal/mol) = -57.31
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(25), HO2(29); OH(26), HO2(29); O(25)+OH(26)+M=HO2(29)+M 1.000e+15 0.000 0.000
32. X(1) + X(1) + O2(24) ⇔ O*(11) + O*(11) Surface/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0436, n=-0.206, Ea=(1500,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -67.15
S298 (cal/mol*K) = -42.36
G298 (kcal/mol) = -54.53
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: O2(24), O*(11); X(1), O*(11); X(1), O*(11); X(1)+X(1)+O2(24)=O*(11)+O*(11) 4.360e-02 -0.206 0.359 STICK
40. H(23) + HCO(33) ⇔ CH2O(6) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+5.7+5.3+5.2
Arrhenius(A=(4.68e+10,'cm^3/(mol*s)'), n=0, Ea=(-18.9535,'kJ/mol'), T0=(1,'K'), Tmin=(1500,'K'), Tmax=(1900,'K'), comment="""Matched reaction 63 H + CHO <=> CH2O in R_Recombination/training This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] family: R_Recombination""")
H298 (kcal/mol) = -88.42
S298 (cal/mol*K) = -27.40
G298 (kcal/mol) = -80.26
! Template reaction: R_Recombination ! Flux pairs: HCO(33), CH2O(6); H(23), CH2O(6); ! Matched reaction 63 H + CHO <=> CH2O in R_Recombination/training ! This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] ! family: R_Recombination H(23)+HCO(33)=CH2O(6) 4.680000e+10 0.000 -4.530
43. CH2O2(34) ⇔ HCOOH(7) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+12.2+12.6+12.9
Arrhenius(A=(7.796e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -106.13
S298 (cal/mol*K) = -4.18
G298 (kcal/mol) = -104.89
! Template reaction: Intra_Disproportionation ! Flux pairs: CH2O2(34), HCOOH(7); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Intra_Disproportionation CH2O2(34)=HCOOH(7) 7.796000e+11 0.486 5.464
44. OH(26) + HCO(33) ⇔ HCOOH(7) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.7e+07,'m^3/(mol*s)'), n=4.95181e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -109.33
S298 (cal/mol*K) = -36.63
G298 (kcal/mol) = -98.42
! Template reaction: R_Recombination ! Flux pairs: OH(26), HCOOH(7); HCO(33), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R] ! Euclidian distance = 0 ! family: R_Recombination OH(26)+HCO(33)=HCOOH(7) 7.700000e+13 0.000 0.000
45. H(23) + CHO2(35) ⇔ HCOOH(7) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.7+7.7+7.8
Arrhenius(A=(5.6103e+06,'m^3/(mol*s)'), n=0.314888, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -112.19
S298 (cal/mol*K) = -29.03
G298 (kcal/mol) = -103.54
! Template reaction: R_Recombination ! Flux pairs: H(23), HCOOH(7); CHO2(35), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination H(23)+CHO2(35)=HCOOH(7) 5.610300e+12 0.315 0.000
46. H(23) + HOCO(36) ⇔ HCOOH(7) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+5.7+5.2+4.9
Arrhenius(A=(9.10287e+13,'m^3/(mol*s)'), n=-2.74437, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -98.75
S298 (cal/mol*K) = -28.13
G298 (kcal/mol) = -90.37
! Template reaction: R_Recombination ! Flux pairs: HOCO(36), HCOOH(7); H(23), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(23)+HOCO(36)=HCOOH(7) 9.102870e+19 -2.744 0.000
47. H2O(5) + CH2(S)(37) ⇔ CH3OH(8) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.8
Arrhenius(A=(143764,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -92.97
S298 (cal/mol*K) = -32.88
G298 (kcal/mol) = -83.18
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(37), CH3OH(8); H2O(5), CH3OH(8); ! Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_Insertion_carbene H2O(5)+CH2(S)(37)=CH3OH(8) 1.437638e+11 0.444 -1.216
48. OH(26) + CH3(38) ⇔ CH3OH(8) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 73 CH3 + OH <=> CH4O in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C] family: R_Recombination""")
H298 (kcal/mol) = -92.24
S298 (cal/mol*K) = -33.04
G298 (kcal/mol) = -82.40
! Template reaction: R_Recombination ! Flux pairs: OH(26), CH3OH(8); CH3(38), CH3OH(8); ! Matched reaction 73 CH3 + OH <=> CH4O in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C] ! family: R_Recombination OH(26)+CH3(38)=CH3OH(8) 6.030000e+13 0.000 0.000
49. H(23) + CH3O(39) ⇔ CH3OH(8) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.4+7.5
Arrhenius(A=(2.80515e+06,'m^3/(mol*s)'), n=0.314888, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -105.19
S298 (cal/mol*K) = -24.49
G298 (kcal/mol) = -97.90
! Template reaction: R_Recombination ! Flux pairs: H(23), CH3OH(8); CH3O(39), CH3OH(8); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(23)+CH3O(39)=CH3OH(8) 2.805150e+12 0.315 0.000
50. H(23) + CH2OH(40) ⇔ CH3OH(8) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.9+7.9
Arrhenius(A=(7.88213e+06,'m^3/(mol*s)'), n=0.314663, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.379272271586, var=0.88677526262, Tref=1000.0, N=15, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O Total Standard Deviation in ln(k): 2.84077927867 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -96.49
S298 (cal/mol*K) = -28.20
G298 (kcal/mol) = -88.09
! Template reaction: R_Recombination ! Flux pairs: CH2OH(40), CH3OH(8); H(23), CH3OH(8); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O ! Total Standard Deviation in ln(k): 2.84077927867 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O] ! Euclidian distance = 0 ! family: R_Recombination H(23)+CH2OH(40)=CH3OH(8) 7.882130e+12 0.315 0.000
52. CH2(S)(37) + HCOOH(7) ⇔ HCOOCH3(9) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.5
Arrhenius(A=(71881.9,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] Euclidian distance = 1.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -97.69
S298 (cal/mol*K) = -35.73
G298 (kcal/mol) = -87.04
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(37), HCOOCH3(9); HCOOH(7), HCOOCH3(9); ! Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] ! Euclidian distance = 1.0 ! family: 1,2_Insertion_carbene CH2(S)(37)+HCOOH(7)=HCOOCH3(9) 7.188190e+10 0.444 -1.216
54. C2H4O2(42) ⇔ HCOOCH3(9) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+9.0+10.3+11.0
Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -95.17
S298 (cal/mol*K) = -4.43
G298 (kcal/mol) = -93.85
! Template reaction: Intra_Disproportionation ! Flux pairs: C2H4O2(42), HCOOCH3(9); ! Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_Disproportionation C2H4O2(42)=HCOOCH3(9) 1.487400e+09 1.045 15.153
55. C2H4O2(43) ⇔ HCOOCH3(9) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+8.3+8.8+9.1
Arrhenius(A=(5.14222e+08,'s^-1'), n=0.311, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad] Euclidian distance = 1.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -86.56
S298 (cal/mol*K) = -7.85
G298 (kcal/mol) = -84.23
! Template reaction: Intra_Disproportionation ! Flux pairs: C2H4O2(43), HCOOCH3(9); ! Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad] ! Euclidian distance = 1.0 ! family: Intra_Disproportionation C2H4O2(43)=HCOOCH3(9) 5.142224e+08 0.311 5.969
56. CHO2(35) + CH3(38) ⇔ HCOOCH3(9) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.42e+07,'m^3/(mol*s)'), n=-1.37127e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -90.39
S298 (cal/mol*K) = -38.63
G298 (kcal/mol) = -78.88
! Template reaction: R_Recombination ! Flux pairs: CHO2(35), HCOOCH3(9); CH3(38), HCOOCH3(9); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination CHO2(35)+CH3(38)=HCOOCH3(9) 2.420000e+13 -0.000 0.000
57. HCO(33) + CH3O(39) ⇔ HCOOCH3(9) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -100.48
S298 (cal/mol*K) = -37.68
G298 (kcal/mol) = -89.25
! Template reaction: R_Recombination ! Flux pairs: HCO(33), HCOOCH3(9); CH3O(39), HCOOCH3(9); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination HCO(33)+CH3O(39)=HCOOCH3(9) 1.064770e+11 0.348 0.000
58. H(23) + C2H3O2(44) ⇔ HCOOCH3(9) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.9+7.9
Arrhenius(A=(7.88213e+06,'m^3/(mol*s)'), n=0.314663, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.379272271586, var=0.88677526262, Tref=1000.0, N=15, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O Total Standard Deviation in ln(k): 2.84077927867 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -100.44
S298 (cal/mol*K) = -28.54
G298 (kcal/mol) = -91.94
! Template reaction: R_Recombination ! Flux pairs: C2H3O2(44), HCOOCH3(9); H(23), HCOOCH3(9); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O ! Total Standard Deviation in ln(k): 2.84077927867 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O] ! Euclidian distance = 0 ! family: R_Recombination H(23)+C2H3O2(44)=HCOOCH3(9) 7.882130e+12 0.315 0.000
59. H(23) + CH3OCO(45) ⇔ HCOOCH3(9) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+5.7+5.2+4.9
Arrhenius(A=(9.10287e+13,'m^3/(mol*s)'), n=-2.74437, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -100.08
S298 (cal/mol*K) = -28.92
G298 (kcal/mol) = -91.47
! Template reaction: R_Recombination ! Flux pairs: H(23), HCOOCH3(9); CH3OCO(45), HCOOCH3(9); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(23)+CH3OCO(45)=HCOOCH3(9) 9.102870e+19 -2.744 0.000
60. X(1) + H(23) ⇔ H*(10) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -58.54
S298 (cal/mol*K) = -26.39
G298 (kcal/mol) = -50.68
! Template reaction: Surface_Adsorption_Single ! Flux pairs: H(23), H*(10); X(1), H*(10); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+H(23)=H*(10) 8.500e-01 0.000 0.000 STICK
61. X(1) + OH(26) ⇔ OH*(12) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -46.11
S298 (cal/mol*K) = -35.18
G298 (kcal/mol) = -35.63
! Template reaction: Surface_Adsorption_Single ! Flux pairs: OH(26), OH*(12); X(1), OH*(12); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+OH(26)=OH*(12) 8.500e-01 0.000 0.000 STICK
62. X(1) + HCO(33) ⇔ HCO*(16) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -63.65
S298 (cal/mol*K) = -35.41
G298 (kcal/mol) = -53.09
! Template reaction: Surface_Adsorption_Single ! Flux pairs: HCO(33), HCO*(16); X(1), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+HCO(33)=HCO*(16) 8.500e-01 0.000 0.000 STICK
63. X(1) + CHO2(35) ⇔ HCOO*(17) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=1.7, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -34.86
S298 (cal/mol*K) = -33.89
G298 (kcal/mol) = -24.76
! Template reaction: Surface_Adsorption_Single ! Flux pairs: CHO2(35), HCOO*(17); X(1), HCOO*(17); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Single X(1)+CHO2(35)=HCOO*(17) 1.700e+00 0.000 0.000 STICK
66. X(1) + HOCO(36) ⇔ COOH*(18) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -41.64
S298 (cal/mol*K) = -32.73
G298 (kcal/mol) = -31.89
! Template reaction: Surface_Adsorption_Single ! Flux pairs: HOCO(36), COOH*(18); X(1), COOH*(18); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+HOCO(36)=COOH*(18) 8.500e-01 0.000 0.000 STICK
68. X(1) + CH3O(39) ⇔ CH3O*(20) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -42.92
S298 (cal/mol*K) = -38.25
G298 (kcal/mol) = -31.52
! Template reaction: Surface_Adsorption_Single ! Flux pairs: CH3O(39), CH3O*(20); X(1), CH3O*(20); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+CH3O(39)=CH3O*(20) 8.500e-01 0.000 0.000 STICK
71. X(1) + HOCH2O(47) ⇔ CH3O2*(21) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -34.86
S298 (cal/mol*K) = -33.89
G298 (kcal/mol) = -24.76
! Template reaction: Surface_Adsorption_Single ! Flux pairs: HOCH2O(47), CH3O2*(21); X(1), CH3O2*(21); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+HOCH2O(47)=CH3O2*(21) 8.500e-01 0.000 0.000 STICK
74. CH3O2*(21) ⇔ CH3O2X(48) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.8+1.1+4.8+6.6
SurfaceArrhenius(A=(1.11289e+12,'s^-1'), n=0, Ea=(209.468,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 family: Surface_Migration Ea raised from 208.7 to 209.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 49.89
S298 (cal/mol*K) = -1.05
G298 (kcal/mol) = 50.20
! Template reaction: Surface_Migration ! Flux pairs: CH3O2*(21), CH3O2X(48); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Migration ! Ea raised from 208.7 to 209.5 kJ/mol to match endothermicity of reaction. CH3O2*(21)=CH3O2X(48) 1.112889e+12 0.000 50.064
88. X(1) + HCOOH(7) ⇔ CH2O2X(54) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=1e-12, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW""")
H298 (kcal/mol) = -5.98
S298 (cal/mol*K) = -33.14
G298 (kcal/mol) = 3.90
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: X(1), CH2O2X(54); HCOOH(7), CH2O2X(54); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW X(1)+HCOOH(7)=CH2O2X(54) 1.000e-12 0.000 0.000 STICK
93. X(1) + X(1) + HCOOCH3(9) ⇔ SX(56) Surface_Adsorption_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Bidentate""")
H298 (kcal/mol) = -33.39
S298 (cal/mol*K) = -45.92
G298 (kcal/mol) = -19.71
! Template reaction: Surface_Adsorption_Bidentate ! Flux pairs: X(1), SX(56); X(1), SX(56); HCOOCH3(9), SX(56); ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Bidentate X(1)+X(1)+HCOOCH3(9)=SX(56) 1.000e-01 0.000 0.000 STICK
97. X(1) + X(1) + HCOOCH3(9) ⇔ H*(10) + SX(58) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -0.10
S298 (cal/mol*K) = -30.20
G298 (kcal/mol) = 8.90
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: HCOOCH3(9), SX(58); HCOOCH3(9), H*(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+HCOOCH3(9)=H*(10)+SX(58) 1.600e-02 0.000 0.000 STICK
98. X(1) + HCOOCH3(9) ⇔ SX(59) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=1e-12, n=0, Ea=(15.2777,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW Ea raised from 0.0 to 15.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 3.85
S298 (cal/mol*K) = -28.83
G298 (kcal/mol) = 12.44
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: X(1), SX(59); HCOOCH3(9), SX(59); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW ! Ea raised from 0.0 to 15.3 kJ/mol to match endothermicity of reaction. X(1)+HCOOCH3(9)=SX(59) 1.000e-12 0.000 3.651 STICK
121. H(23) + HCO(33) ⇔ H2(2) + CO(3) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 0 HCO + H <=> CO + H2 in CO_Disproportionation/training This reaction matched rate rule [H_rad;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -88.43
S298 (cal/mol*K) = -1.20
G298 (kcal/mol) = -88.08
! Template reaction: CO_Disproportionation ! Flux pairs: H(23), H2(2); HCO(33), CO(3); ! Matched reaction 0 HCO + H <=> CO + H2 in CO_Disproportionation/training ! This reaction matched rate rule [H_rad;HCO] ! family: CO_Disproportionation H(23)+HCO(33)=H2(2)+CO(3) 9.030000e+13 0.000 0.000
124. H(23) + HOCO(36) ⇔ H2(2) + CO2(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.2+7.3+7.4
Arrhenius(A=(97979.6,'m^3/(mol*s)'), n=0.75, Ea=(0.79496,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;O_Rrad] for rate rule [H_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -102.22
S298 (cal/mol*K) = -5.37
G298 (kcal/mol) = -100.62
! Template reaction: Disproportionation ! Flux pairs: H(23), H2(2); HOCO(36), CO2(4); ! Estimated using template [H_rad;O_Rrad] for rate rule [H_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation H(23)+HOCO(36)=H2(2)+CO2(4) 9.797959e+10 0.750 0.190
125. H(23) + CHO2(35) ⇔ H2(2) + CO2(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.8+6.9
Arrhenius(A=(115717,'m^3/(mol*s)'), n=0.55, Ea=(0.0976267,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;XH_s_Rrad] for rate rule [H_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -115.66
S298 (cal/mol*K) = -6.27
G298 (kcal/mol) = -113.80
! Template reaction: Disproportionation ! Estimated using template [H_rad;XH_s_Rrad] for rate rule [H_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation H(23)+CHO2(35)=H2(2)+CO2(4) 1.157174e+11 0.550 0.023
126. H(23) + CH2OH(40) ⇔ H2(2) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), comment="""Matched reaction 56 H + CH3O <=> H2 + CH2O in Disproportionation/training This reaction matched rate rule [H_rad;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -74.56
S298 (cal/mol*K) = -2.14
G298 (kcal/mol) = -73.93
! Template reaction: Disproportionation ! Flux pairs: H(23), H2(2); CH2OH(40), CH2O(6); ! Matched reaction 56 H + CH3O <=> H2 + CH2O in Disproportionation/training ! This reaction matched rate rule [H_rad;O_Csrad] ! family: Disproportionation H(23)+CH2OH(40)=H2(2)+CH2O(6) 2.000000e+13 0.000 0.000
127. H(23) + CH3O(39) ⇔ H2(2) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5.43e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K'), comment="""Matched reaction 14 H + CH3O-3 <=> H2 + CH2O-2 in Disproportionation/training This reaction matched rate rule [H_rad;Cmethyl_Orad] family: Disproportionation""")
H298 (kcal/mol) = -83.26
S298 (cal/mol*K) = 1.57
G298 (kcal/mol) = -83.73
! Template reaction: Disproportionation ! Matched reaction 14 H + CH3O-3 <=> H2 + CH2O-2 in Disproportionation/training ! This reaction matched rate rule [H_rad;Cmethyl_Orad] ! family: Disproportionation H(23)+CH3O(39)=H2(2)+CH2O(6) 5.430000e+13 0.000 0.000
128. H(23) + CH3O2(64) ⇔ H2(2) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), comment="""From training reaction 56 used for H_rad;O_Csrad Exact match found for rate rule [H_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -95.52
S298 (cal/mol*K) = -3.59
G298 (kcal/mol) = -94.45
! Template reaction: Disproportionation ! Flux pairs: H(23), H2(2); CH3O2(64), HCOOH(7); ! From training reaction 56 used for H_rad;O_Csrad ! Exact match found for rate rule [H_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation H(23)+CH3O2(64)=H2(2)+HCOOH(7) 4.000000e+13 0.000 0.000
129. H(23) + HOCH2O(47) ⇔ H2(2) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [H_rad;C/H2/Nd_Rrad] for rate rule [H_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.00
S298 (cal/mol*K) = -1.12
G298 (kcal/mol) = -101.66
! Template reaction: Disproportionation ! Estimated using template [H_rad;C/H2/Nd_Rrad] for rate rule [H_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation H(23)+HOCH2O(47)=H2(2)+HCOOH(7) 3.620000e+12 0.000 0.000
130. H(23) + C2H5O2(65) ⇔ H2(2) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), comment="""From training reaction 56 used for H_rad;O_Csrad Exact match found for rate rule [H_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -93.89
S298 (cal/mol*K) = -0.79
G298 (kcal/mol) = -93.66
! Template reaction: Disproportionation ! Flux pairs: H(23), H2(2); C2H5O2(65), HCOOCH3(9); ! From training reaction 56 used for H_rad;O_Csrad ! Exact match found for rate rule [H_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation H(23)+C2H5O2(65)=H2(2)+HCOOCH3(9) 2.000000e+13 0.000 0.000
131. H(23) + C2H5O2(66) ⇔ H2(2) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [H_rad;C/H2/Nd_Rrad] for rate rule [H_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.54
S298 (cal/mol*K) = -1.34
G298 (kcal/mol) = -102.14
! Template reaction: Disproportionation ! Estimated using template [H_rad;C/H2/Nd_Rrad] for rate rule [H_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation H(23)+C2H5O2(66)=H2(2)+HCOOCH3(9) 3.620000e+12 0.000 0.000
132. OH(26) + HCO(33) ⇔ H2O(5) + CO(3) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+6.7+6.3+6.0
Arrhenius(A=(1.24e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(9.85332,'kJ/mol'), T0=(1,'K'), Tmin=(1140,'K'), Tmax=(1650,'K'), comment="""Estimated using template [O_rad;HCO] for rate rule [O_pri_rad;HCO] Euclidian distance = 1.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -102.99
S298 (cal/mol*K) = -3.88
G298 (kcal/mol) = -101.83
! Template reaction: CO_Disproportionation ! Flux pairs: OH(26), H2O(5); HCO(33), CO(3); ! Estimated using template [O_rad;HCO] for rate rule [O_pri_rad;HCO] ! Euclidian distance = 1.0 ! family: CO_Disproportionation OH(26)+HCO(33)=H2O(5)+CO(3) 1.240000e+23 -3.290 2.355
133. HCO(33) + HCO(33) ⇔ CO(3) + CH2O(6) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)','+|-',9e+12), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 5 HCO + HCO_Y <=> CO + CH2O in CO_Disproportionation/training This reaction matched rate rule [CO_pri_rad;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -72.65
S298 (cal/mol*K) = -4.99
G298 (kcal/mol) = -71.16
! Template reaction: CO_Disproportionation ! Flux pairs: HCO(33), CH2O(6); HCO(33), CO(3); ! Matched reaction 5 HCO + HCO_Y <=> CO + CH2O in CO_Disproportionation/training ! This reaction matched rate rule [CO_pri_rad;HCO] ! family: CO_Disproportionation HCO(33)+HCO(33)=CO(3)+CH2O(6) 1.800000e+13 0.000 0.000
134. CO(3) + HCOOH(7) ⇔ C2H2O3(67) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.2-7.5-2.9-0.5
Arrhenius(A=(0.127,'cm^3/(mol*s)'), n=3.7, Ea=(223.258,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO;RO_H] Euclidian distance = 0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 4.43
S298 (cal/mol*K) = -29.51
G298 (kcal/mol) = 13.22
! Template reaction: 1,2_Insertion_CO ! Flux pairs: HCOOH(7), C2H2O3(67); CO(3), C2H2O3(67); ! Estimated using an average for rate rule [CO;RO_H] ! Euclidian distance = 0 ! family: 1,2_Insertion_CO CO(3)+HCOOH(7)=C2H2O3(67) 1.270000e-01 3.700 53.360
135. HCO(33) + CHO2(35) ⇔ CO(3) + HCOOH(7) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.0+6.6+6.3
Arrhenius(A=(2.48e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(9.85332,'kJ/mol'), T0=(1,'K'), Tmin=(1140,'K'), Tmax=(1650,'K'), comment="""Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/OneDe;HCO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -96.42
S298 (cal/mol*K) = -6.62
G298 (kcal/mol) = -94.45
! Template reaction: CO_Disproportionation ! Flux pairs: CHO2(35), HCOOH(7); HCO(33), CO(3); ! Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/OneDe;HCO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: CO_Disproportionation HCO(33)+CHO2(35)=CO(3)+HCOOH(7) 2.480000e+23 -3.290 2.355
136. HCO(33) + HOCO(36) ⇔ CO(3) + HCOOH(7) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)','+|-',9e+12), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] Euclidian distance = 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -82.98
S298 (cal/mol*K) = -5.72
G298 (kcal/mol) = -81.28
! Template reaction: CO_Disproportionation ! Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] ! Euclidian distance = 2.0 ! family: CO_Disproportionation HCO(33)+HOCO(36)=CO(3)+HCOOH(7) 1.800000e+13 0.000 0.000
137. C2H2O3(68) ⇔ CO(3) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.3+11.1+11.2+11.2
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(24.093,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -120.63
S298 (cal/mol*K) = 28.18
G298 (kcal/mol) = -129.03
! Template reaction: Retroene ! Flux pairs: C2H2O3(68), CO(3); C2H2O3(68), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene C2H2O3(68)=CO(3)+HCOOH(7) 3.299140e+17 -1.733 5.758
138. C2H2O3(69) ⇔ CO(3) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.3+11.1+11.2+11.2
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(24.093,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -120.63
S298 (cal/mol*K) = 28.18
G298 (kcal/mol) = -129.03
! Template reaction: Retroene ! Flux pairs: C2H2O3(69), CO(3); C2H2O3(69), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene C2H2O3(69)=CO(3)+HCOOH(7) 3.299140e+17 -1.733 5.758
139. CO(3) + CH3OH(8) ⇔ C2H4O2(70) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-11.7-5.0-1.6
Arrhenius(A=(274200,'cm^3/(mol*s)'), n=2.53, Ea=(357.732,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO;C_pri] for rate rule [CO;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = -1.50
S298 (cal/mol*K) = -35.85
G298 (kcal/mol) = 9.18
! Template reaction: 1,2_Insertion_CO ! Flux pairs: CH3OH(8), C2H4O2(70); CO(3), C2H4O2(70); ! Estimated using template [CO;C_pri] for rate rule [CO;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: 1,2_Insertion_CO CO(3)+CH3OH(8)=C2H4O2(70) 2.742000e+05 2.530 85.500
140. HCO(33) + CH3O(39) ⇔ CO(3) + CH3OH(8) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 4 HCO + CH3O <=> CO + CH3OH in CO_Disproportionation/training This reaction matched rate rule [O_rad/NonDeC;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -89.42
S298 (cal/mol*K) = -2.08
G298 (kcal/mol) = -88.80
! Template reaction: CO_Disproportionation ! Flux pairs: CH3O(39), CH3OH(8); HCO(33), CO(3); ! Matched reaction 4 HCO + CH3O <=> CO + CH3OH in CO_Disproportionation/training ! This reaction matched rate rule [O_rad/NonDeC;HCO] ! family: CO_Disproportionation HCO(33)+CH3O(39)=CO(3)+CH3OH(8) 9.030000e+13 0.000 0.000
141. HCO(33) + CH2OH(40) ⇔ CO(3) + CH3OH(8) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 11 CH2OH + HCO <=> CH3OH + CO in CO_Disproportionation/training This reaction matched rate rule [C_rad/H2/O;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -80.72
S298 (cal/mol*K) = -5.79
G298 (kcal/mol) = -78.99
! Template reaction: CO_Disproportionation ! Matched reaction 11 CH2OH + HCO <=> CH3OH + CO in CO_Disproportionation/training ! This reaction matched rate rule [C_rad/H2/O;HCO] ! family: CO_Disproportionation HCO(33)+CH2OH(40)=CO(3)+CH3OH(8) 1.000000e+13 0.000 0.000
142. CO(3) + HCOOCH3(9) ⇔ C3H4O3(71) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-11.7-5.0-1.6
Arrhenius(A=(274200,'cm^3/(mol*s)'), n=2.53, Ea=(357.732,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO;C_pri] for rate rule [CO;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 2.63
S298 (cal/mol*K) = -33.33
G298 (kcal/mol) = 12.56
! Template reaction: 1,2_Insertion_CO ! Flux pairs: HCOOCH3(9), C3H4O3(71); CO(3), C3H4O3(71); ! Estimated using template [CO;C_pri] for rate rule [CO;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: 1,2_Insertion_CO CO(3)+HCOOCH3(9)=C3H4O3(71) 2.742000e+05 2.530 85.500
143. HCO(33) + C2H3O2(44) ⇔ CO(3) + HCOOCH3(9) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 11 used for C_rad/H2/O;HCO Exact match found for rate rule [C_rad/H2/O;HCO] Euclidian distance = 0 family: CO_Disproportionation""")
H298 (kcal/mol) = -84.67
S298 (cal/mol*K) = -6.13
G298 (kcal/mol) = -82.84
! Template reaction: CO_Disproportionation ! Flux pairs: C2H3O2(44), HCOOCH3(9); HCO(33), CO(3); ! From training reaction 11 used for C_rad/H2/O;HCO ! Exact match found for rate rule [C_rad/H2/O;HCO] ! Euclidian distance = 0 ! family: CO_Disproportionation HCO(33)+C2H3O2(44)=CO(3)+HCOOCH3(9) 1.000000e+13 0.000 0.000
144. HCO(33) + CH3OCO(45) ⇔ CO(3) + HCOOCH3(9) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)','+|-',9e+12), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] Euclidian distance = 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -84.31
S298 (cal/mol*K) = -6.51
G298 (kcal/mol) = -82.37
! Template reaction: CO_Disproportionation ! Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] ! Euclidian distance = 2.0 ! family: CO_Disproportionation HCO(33)+CH3OCO(45)=CO(3)+HCOOCH3(9) 1.800000e+13 0.000 0.000
145. C2O4(72) ⇔ CO2(4) + CO2(4) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -140.09
S298 (cal/mol*K) = 19.90
G298 (kcal/mol) = -146.02
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2O4(72), CO2(4); C2O4(72), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2O4(72)=CO2(4)+CO2(4) 5.000000e+12 0.000 0.000
146. C2O4(73) ⇔ CO2(4) + CO2(4) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -124.58
S298 (cal/mol*K) = 18.79
G298 (kcal/mol) = -130.17
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2O4(73), CO2(4); C2O4(73), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2O4(73)=CO2(4)+CO2(4) 5.000000e+12 0.000 0.000
147. C2O4(74) ⇔ CO2(4) + CO2(4) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -134.42
S298 (cal/mol*K) = 26.68
G298 (kcal/mol) = -142.37
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2O4(74), CO2(4); C2O4(74), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2O4(74)=CO2(4)+CO2(4) 5.000000e+12 0.000 0.000
148. OH(26) + HOCO(36) ⇔ H2O(5) + CO2(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(7605.26,'m^3/(mol*s)'), n=1, Ea=(-2.48948,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;O_Rrad] for rate rule [O_pri_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -116.78
S298 (cal/mol*K) = -8.05
G298 (kcal/mol) = -114.38
! Template reaction: Disproportionation ! Flux pairs: OH(26), H2O(5); HOCO(36), CO2(4); ! Estimated using template [O_pri_rad;O_Rrad] for rate rule [O_pri_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation OH(26)+HOCO(36)=H2O(5)+CO2(4) 7.605261e+09 1.000 -0.595
149. OH(26) + CHO2(35) ⇔ H2O(5) + CO2(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+6.9+7.0
Arrhenius(A=(78682.3,'m^3/(mol*s)'), n=0.666667, Ea=(2.52435,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;XH_s_Rrad] for rate rule [O_pri_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -130.22
S298 (cal/mol*K) = -8.95
G298 (kcal/mol) = -127.55
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;XH_s_Rrad] for rate rule [O_pri_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation OH(26)+CHO2(35)=H2O(5)+CO2(4) 7.868228e+10 0.667 0.603
150. C2H2O3(75) ⇔ CO2(4) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -95.29
S298 (cal/mol*K) = 25.30
G298 (kcal/mol) = -102.83
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O3(75), CH2O(6); C2H2O3(75), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O3(75)=CO2(4)+CH2O(6) 5.000000e+12 0.000 0.000
151. C2H2O3(76) ⇔ CO2(4) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -85.45
S298 (cal/mol*K) = 28.13
G298 (kcal/mol) = -93.83
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O3(76), CH2O(6); C2H2O3(76), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O3(76)=CO2(4)+CH2O(6) 5.000000e+12 0.000 0.000
152. C2H2O3(77) ⇔ CO2(4) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -90.80
S298 (cal/mol*K) = 29.34
G298 (kcal/mol) = -99.54
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O3(77), CH2O(6); C2H2O3(77), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O3(77)=CO2(4)+CH2O(6) 5.000000e+12 0.000 0.000
153. C2H2O3(78) ⇔ CO2(4) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -124.09
S298 (cal/mol*K) = 29.65
G298 (kcal/mol) = -132.93
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O3(78), CH2O(6); C2H2O3(78), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O3(78)=CO2(4)+CH2O(6) 5.000000e+12 0.000 0.000
154. HCO(33) + HOCO(36) ⇔ CO2(4) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_pri_rad;O_Rrad] for rate rule [CO_pri_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -86.44
S298 (cal/mol*K) = -9.16
G298 (kcal/mol) = -83.71
! Template reaction: Disproportionation ! Flux pairs: HCO(33), CH2O(6); HOCO(36), CO2(4); ! Estimated using template [CO_pri_rad;O_Rrad] for rate rule [CO_pri_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HCO(33)+HOCO(36)=CO2(4)+CH2O(6) 1.810000e+14 0.000 0.000
155. HCO(33) + CHO2(35) ⇔ CO2(4) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -99.88
S298 (cal/mol*K) = -10.06
G298 (kcal/mol) = -96.88
! Template reaction: Disproportionation ! Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation HCO(33)+CHO2(35)=CO2(4)+CH2O(6) 1.810000e+14 0.000 0.000
156. C2H2O4(79) ⇔ CO2(4) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -108.69
S298 (cal/mol*K) = 20.89
G298 (kcal/mol) = -114.92
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O4(79), HCOOH(7); C2H2O4(79), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O4(79)=CO2(4)+HCOOH(7) 5.000000e+12 0.000 0.000
157. C2H2O4(80) ⇔ CO2(4) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.15
S298 (cal/mol*K) = 26.42
G298 (kcal/mol) = -109.02
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O4(80), HCOOH(7); C2H2O4(80), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O4(80)=CO2(4)+HCOOH(7) 5.000000e+12 0.000 0.000
158. C2H2O4(81) ⇔ CO2(4) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -110.37
S298 (cal/mol*K) = 21.66
G298 (kcal/mol) = -116.82
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O4(81), HCOOH(7); C2H2O4(81), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O4(81)=CO2(4)+HCOOH(7) 5.000000e+12 0.000 0.000
159. C2H2O4(82) ⇔ CO2(4) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -142.15
S298 (cal/mol*K) = 26.50
G298 (kcal/mol) = -150.05
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O4(82), HCOOH(7); C2H2O4(82), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O4(82)=CO2(4)+HCOOH(7) 5.000000e+12 0.000 0.000
160. HOCO(36) + HOCO(36) ⇔ CO2(4) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -96.77
S298 (cal/mol*K) = -9.89
G298 (kcal/mol) = -93.82
! Template reaction: Disproportionation ! Flux pairs: HOCO(36), HCOOH(7); HOCO(36), CO2(4); ! Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation HOCO(36)+HOCO(36)=CO2(4)+HCOOH(7) 1.810000e+14 0.000 0.000
161. HOCO(36) + CHO2(35) ⇔ CO2(4) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.6+7.7
Arrhenius(A=(270.117,'m^3/(mol*s)'), n=1.56917, Ea=(-3.90507,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Rrad] for rate rule [O_rad/OneDe;O_COrad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation Ea raised from -3.9 to -3.9 kJ/mol.""")
H298 (kcal/mol) = -110.21
S298 (cal/mol*K) = -10.79
G298 (kcal/mol) = -106.99
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Rrad] for rate rule [O_rad/OneDe;O_COrad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation ! Ea raised from -3.9 to -3.9 kJ/mol. HOCO(36)+CHO2(35)=CO2(4)+HCOOH(7) 2.701166e+08 1.569 -0.933 DUPLICATE
162. HOCO(36) + CHO2(35) ⇔ CO2(4) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -110.21
S298 (cal/mol*K) = -10.79
G298 (kcal/mol) = -106.99
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation HOCO(36)+CHO2(35)=CO2(4)+HCOOH(7) 1.810000e+14 0.000 0.000 DUPLICATE
163. CHO2(35) + CHO2(35) ⇔ CO2(4) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.3+7.6+7.7
Arrhenius(A=(51.5577,'m^3/(mol*s)'), n=1.79333, Ea=(-4.46293,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;COpri_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -123.65
S298 (cal/mol*K) = -11.69
G298 (kcal/mol) = -120.17
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;COpri_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(35)+CHO2(35)=CO2(4)+HCOOH(7) 5.155767e+07 1.793 -1.067
164. C2H2O4(83) ⇔ CO2(4) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+6.6+8.3+9.1
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(115.277,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -36.69
S298 (cal/mol*K) = 33.10
G298 (kcal/mol) = -46.55
! Template reaction: Retroene ! Flux pairs: C2H2O4(83), CO2(4); C2H2O4(83), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene C2H2O4(83)=CO2(4)+HCOOH(7) 6.598280e+17 -1.733 27.552
165. C2H2O4(84) ⇔ CO2(4) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.0+4.4+6.7+7.8
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(151.365,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -15.92
S298 (cal/mol*K) = 26.28
G298 (kcal/mol) = -23.75
! Template reaction: Retroene ! Flux pairs: C2H2O4(84), CO2(4); C2H2O4(84), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene C2H2O4(84)=CO2(4)+HCOOH(7) 3.299140e+17 -1.733 36.177
166. CO2(4) + CH3OH(8) ⇔ C2H4O3(85) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(0.0654,'m^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 11.49
S298 (cal/mol*K) = -33.67
G298 (kcal/mol) = 21.52
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CH3OH(8), C2H4O3(85); CO2(4), C2H4O3(85); ! Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+CH3OH(8)=C2H4O3(85) 6.540000e+04 2.560 76.600
167. CO2(4) + CH3OH(8) ⇔ C2H4O3(86) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(65400,'cm^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 5.39
S298 (cal/mol*K) = -30.63
G298 (kcal/mol) = 14.52
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CH3OH(8), C2H4O3(86); CO2(4), C2H4O3(86); ! Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+CH3OH(8)=C2H4O3(86) 6.540000e+04 2.560 76.600
168. HOCO(36) + CH2OH(40) ⇔ CO2(4) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -94.51
S298 (cal/mol*K) = -9.96
G298 (kcal/mol) = -91.54
! Template reaction: Disproportionation ! Flux pairs: CH2OH(40), CH3OH(8); HOCO(36), CO2(4); ! Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(36)+CH2OH(40)=CO2(4)+CH3OH(8) 4.820000e+12 0.000 0.000
169. HOCO(36) + CH3O(39) ⇔ CO2(4) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;O_Rrad] for rate rule [O_rad/NonDeC;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -103.21
S298 (cal/mol*K) = -6.25
G298 (kcal/mol) = -101.35
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;O_Rrad] for rate rule [O_rad/NonDeC;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(36)+CH3O(39)=CO2(4)+CH3OH(8) 2.410000e+13 0.000 0.000
170. CHO2(35) + CH2OH(40) ⇔ CO2(4) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.12785e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -107.95
S298 (cal/mol*K) = -10.86
G298 (kcal/mol) = -104.71
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(35)+CH2OH(40)=CO2(4)+CH3OH(8) 1.127852e+12 0.000 0.000
171. CHO2(35) + CH3O(39) ⇔ CO2(4) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -116.65
S298 (cal/mol*K) = -7.15
G298 (kcal/mol) = -114.52
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(35)+CH3O(39)=CO2(4)+CH3OH(8) 2.410000e+13 0.000 0.000
172. CO2(4) + HCOOCH3(9) ⇔ C3H4O4(87) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(0.0654,'m^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 13.29
S298 (cal/mol*K) = -36.03
G298 (kcal/mol) = 24.03
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: HCOOCH3(9), C3H4O4(87); CO2(4), C3H4O4(87); ! Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+HCOOCH3(9)=C3H4O4(87) 6.540000e+04 2.560 76.600
173. CO2(4) + HCOOCH3(9) ⇔ C3H4O4(88) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(65400,'cm^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 7.19
S298 (cal/mol*K) = -31.61
G298 (kcal/mol) = 16.61
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: HCOOCH3(9), C3H4O4(88); CO2(4), C3H4O4(88); ! Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+HCOOCH3(9)=C3H4O4(88) 6.540000e+04 2.560 76.600
174. C3H4O4(89) ⇔ CO2(4) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -109.50
S298 (cal/mol*K) = 22.88
G298 (kcal/mol) = -116.32
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3H4O4(89), HCOOCH3(9); C3H4O4(89), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3H4O4(89)=CO2(4)+HCOOCH3(9) 5.000000e+12 0.000 0.000
175. C3H4O4(90) ⇔ CO2(4) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.96
S298 (cal/mol*K) = 28.41
G298 (kcal/mol) = -110.43
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3H4O4(90), HCOOCH3(9); C3H4O4(90), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3H4O4(90)=CO2(4)+HCOOCH3(9) 5.000000e+12 0.000 0.000
176. C3H4O4(91) ⇔ CO2(4) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -111.18
S298 (cal/mol*K) = 23.65
G298 (kcal/mol) = -118.23
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3H4O4(91), HCOOCH3(9); C3H4O4(91), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3H4O4(91)=CO2(4)+HCOOCH3(9) 5.000000e+12 0.000 0.000
177. C3H4O4(92) ⇔ CO2(4) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -142.96
S298 (cal/mol*K) = 28.49
G298 (kcal/mol) = -151.45
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3H4O4(92), HCOOCH3(9); C3H4O4(92), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3H4O4(92)=CO2(4)+HCOOCH3(9) 5.000000e+12 0.000 0.000
178. HOCO(36) + C2H3O2(44) ⇔ CO2(4) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -98.46
S298 (cal/mol*K) = -10.30
G298 (kcal/mol) = -95.39
! Template reaction: Disproportionation ! Flux pairs: C2H3O2(44), HCOOCH3(9); HOCO(36), CO2(4); ! Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(36)+C2H3O2(44)=CO2(4)+HCOOCH3(9) 4.820000e+12 0.000 0.000
179. HOCO(36) + CH3OCO(45) ⇔ CO2(4) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -98.10
S298 (cal/mol*K) = -10.68
G298 (kcal/mol) = -94.92
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation HOCO(36)+CH3OCO(45)=CO2(4)+HCOOCH3(9) 1.810000e+14 0.000 0.000
180. CHO2(35) + C2H3O2(44) ⇔ CO2(4) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.12785e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -111.90
S298 (cal/mol*K) = -11.20
G298 (kcal/mol) = -108.56
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(35)+C2H3O2(44)=CO2(4)+HCOOCH3(9) 1.127852e+12 0.000 0.000
181. CHO2(35) + CH3OCO(45) ⇔ CO2(4) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -111.54
S298 (cal/mol*K) = -11.58
G298 (kcal/mol) = -108.09
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CHO2(35)+CH3OCO(45)=CO2(4)+HCOOCH3(9) 1.810000e+14 0.000 0.000
182. OH*(12) + CO2(4) ⇔ CHO3X(93) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 8.14
S298 (cal/mol*K) = -28.36
G298 (kcal/mol) = 16.59
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), CHO3X(93); OH*(12), CHO3X(93); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+CO2(4)=CHO3X(93) 1.000e-01 0.000 17.462 STICK
183. OH*(12) + CO2(4) ⇔ CHO3X(94) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(282.824,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 282.8 to 282.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 67.59
S298 (cal/mol*K) = -26.36
G298 (kcal/mol) = 75.45
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), CHO3X(94); OH*(12), CHO3X(94); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 282.8 to 282.8 kJ/mol to match endothermicity of reaction. OH*(12)+CO2(4)=CHO3X(94) 1.000e-01 0.000 67.597 STICK
184. CO2(4) + HCO*(16) ⇔ C2HO3X(95) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(267.252,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 266.8 to 267.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 63.76
S298 (cal/mol*K) = -26.37
G298 (kcal/mol) = 71.62
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), C2HO3X(95); HCO*(16), C2HO3X(95); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 266.8 to 267.3 kJ/mol to match endothermicity of reaction. CO2(4)+HCO*(16)=C2HO3X(95) 1.000e-01 0.000 63.875 STICK
185. CO2(4) + HCO*(16) ⇔ C2HO3X(96) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(172.157,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 170.3 to 172.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 40.70
S298 (cal/mol*K) = -23.02
G298 (kcal/mol) = 47.57
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), C2HO3X(96); HCO*(16), C2HO3X(96); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 170.3 to 172.2 kJ/mol to match endothermicity of reaction. CO2(4)+HCO*(16)=C2HO3X(96) 1.000e-01 0.000 41.147 STICK
186. CO2(4) + HCOO*(17) ⇔ C2HO4X(97) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.88
S298 (cal/mol*K) = -27.84
G298 (kcal/mol) = 22.18
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), C2HO4X(97); HCOO*(17), C2HO4X(97); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+HCOO*(17)=C2HO4X(97) 1.000e-01 0.000 17.462 STICK
187. CO2(4) + HCOO*(17) ⇔ C2HO4X(98) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(78.2897,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 73.1 to 78.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 16.95
S298 (cal/mol*K) = -34.58
G298 (kcal/mol) = 27.25
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), C2HO4X(98); HCOO*(17), C2HO4X(98); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 73.1 to 78.3 kJ/mol to match endothermicity of reaction. CO2(4)+HCOO*(17)=C2HO4X(98) 1.000e-01 0.000 18.712 STICK
188. CO2(4) + COOH*(18) ⇔ C2HO4X(99) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(144.987,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 143.3 to 145.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 34.25
S298 (cal/mol*K) = -31.31
G298 (kcal/mol) = 43.58
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), C2HO4X(99); COOH*(18), C2HO4X(99); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 143.3 to 145.0 kJ/mol to match endothermicity of reaction. CO2(4)+COOH*(18)=C2HO4X(99) 1.000e-01 0.000 34.653 STICK
189. CO2(4) + COOH*(18) ⇔ SX(100) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 16.40
S298 (cal/mol*K) = -28.02
G298 (kcal/mol) = 24.75
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(100); COOH*(18), SX(100); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+COOH*(18)=SX(100) 1.000e-01 0.000 17.462 STICK
190. CO2(4) + CH3O*(20) ⇔ SX(101) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.75
S298 (cal/mol*K) = -26.63
G298 (kcal/mol) = 21.69
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(101); CH3O*(20), SX(101); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CH3O*(20)=SX(101) 1.000e-01 0.000 17.462 STICK
191. CO2(4) + CH3O*(20) ⇔ SX(102) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(203.486,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 200.7 to 203.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 47.98
S298 (cal/mol*K) = -25.55
G298 (kcal/mol) = 55.59
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(102); CH3O*(20), SX(102); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 200.7 to 203.5 kJ/mol to match endothermicity of reaction. CO2(4)+CH3O*(20)=SX(102) 1.000e-01 0.000 48.634 STICK
192. CO2(4) + CH3O2*(21) ⇔ SX(103) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 5.75
S298 (cal/mol*K) = -34.97
G298 (kcal/mol) = 16.17
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(103); CH3O2*(21), SX(103); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CH3O2*(21)=SX(103) 1.000e-01 0.000 17.462 STICK
193. CO2(4) + CH3O2*(21) ⇔ SX(104) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(171.873,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 167.2 to 171.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 39.97
S298 (cal/mol*K) = -33.89
G298 (kcal/mol) = 50.07
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(104); CH3O2*(21), SX(104); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 167.2 to 171.9 kJ/mol to match endothermicity of reaction. CO2(4)+CH3O2*(21)=SX(104) 1.000e-01 0.000 41.079 STICK
194. OH(26) + CH2OH(40) ⇔ H2O(5) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 65 HO + CH3O <=> H2O + CH2O in Disproportionation/training This reaction matched rate rule [O_pri_rad;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -89.12
S298 (cal/mol*K) = -4.82
G298 (kcal/mol) = -87.68
! Template reaction: Disproportionation ! Flux pairs: OH(26), H2O(5); CH2OH(40), CH2O(6); ! Matched reaction 65 HO + CH3O <=> H2O + CH2O in Disproportionation/training ! This reaction matched rate rule [O_pri_rad;O_Csrad] ! family: Disproportionation OH(26)+CH2OH(40)=H2O(5)+CH2O(6) 2.410000e+13 0.000 0.000
195. OH(26) + CH3O(39) ⇔ H2O(5) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.6+7.7+7.8
Arrhenius(A=(27943.5,'m^3/(mol*s)'), n=1, Ea=(-2.48948,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;Cmethyl_Rrad] for rate rule [O_pri_rad;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -97.82
S298 (cal/mol*K) = -1.11
G298 (kcal/mol) = -97.49
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;Cmethyl_Rrad] for rate rule [O_pri_rad;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation OH(26)+CH3O(39)=H2O(5)+CH2O(6) 2.794351e+10 1.000 -0.595
196. OH(26) + CH3O2(64) ⇔ H2O(5) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 65 used for O_pri_rad;O_Csrad Exact match found for rate rule [O_pri_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -110.08
S298 (cal/mol*K) = -6.28
G298 (kcal/mol) = -108.21
! Template reaction: Disproportionation ! Flux pairs: OH(26), H2O(5); CH3O2(64), HCOOH(7); ! From training reaction 65 used for O_pri_rad;O_Csrad ! Exact match found for rate rule [O_pri_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(26)+CH3O2(64)=H2O(5)+HCOOH(7) 4.820000e+13 0.000 0.000
197. OH(26) + HOCH2O(47) ⇔ H2O(5) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -116.55
S298 (cal/mol*K) = -3.81
G298 (kcal/mol) = -115.42
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(26)+HOCH2O(47)=H2O(5)+HCOOH(7) 4.820000e+13 0.000 0.000
198. OH(26) + C2H5O2(65) ⇔ H2O(5) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 65 used for O_pri_rad;O_Csrad Exact match found for rate rule [O_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -108.45
S298 (cal/mol*K) = -3.47
G298 (kcal/mol) = -107.41
! Template reaction: Disproportionation ! Flux pairs: OH(26), H2O(5); C2H5O2(65), HCOOCH3(9); ! From training reaction 65 used for O_pri_rad;O_Csrad ! Exact match found for rate rule [O_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation OH(26)+C2H5O2(65)=H2O(5)+HCOOCH3(9) 2.410000e+13 0.000 0.000
199. OH(26) + C2H5O2(66) ⇔ H2O(5) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -117.10
S298 (cal/mol*K) = -4.03
G298 (kcal/mol) = -115.90
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(26)+C2H5O2(66)=H2O(5)+HCOOCH3(9) 4.820000e+13 0.000 0.000
200. S(105) ⇔ CH2O(6) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -64.74
S298 (cal/mol*K) = 26.12
G298 (kcal/mol) = -72.53
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(105), CH2O(6); S(105), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(105)=CH2O(6)+CH2O(6) 5.000000e+12 0.000 0.000
201. C2H4O2(42) ⇔ CH2O(6) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -62.17
S298 (cal/mol*K) = 31.03
G298 (kcal/mol) = -71.42
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H4O2(42), CH2O(6); C2H4O2(42), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H4O2(42)=CH2O(6)+CH2O(6) 5.000000e+12 0.000 0.000
202. S(106) ⇔ CH2O(6) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -115.93
S298 (cal/mol*K) = 33.86
G298 (kcal/mol) = -126.02
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(106), CH2O(6); S(106), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(106)=CH2O(6)+CH2O(6) 5.000000e+12 0.000 0.000
203. CH2O(6) + CH2O(6) ⇔ S(107) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(0.11595,'cm^3/(mol*s)','*|/',5), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO;mb_CO_2H] for rate rule [CO_2H;mb_CO_2H] Euclidian distance = 1.0 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 52.23
S298 (cal/mol*K) = -42.90
G298 (kcal/mol) = 65.02
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: CH2O(6), S(107); CH2O(6), S(107); ! Estimated using template [CO;mb_CO_2H] for rate rule [CO_2H;mb_CO_2H] ! Euclidian distance = 1.0 ! family: 2+2_cycloaddition_CO CH2O(6)+CH2O(6)=S(107) 1.159500e-01 3.416 77.107
204. CH2O(6) + CH2O(6) ⇔ S(108) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_2H] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = -0.60
S298 (cal/mol*K) = -50.41
G298 (kcal/mol) = 14.42
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: CH2O(6), S(108); CH2O(6), S(108); ! Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_2H] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO CH2O(6)+CH2O(6)=S(108) 1.159500e-01 3.416 77.107
205. HCO(33) + CH2OH(40) ⇔ CH2O(6) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 64 CHO + CH3O <=> CH2O-3 + CH2O in Disproportionation/training This reaction matched rate rule [CO_pri_rad;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -58.78
S298 (cal/mol*K) = -5.93
G298 (kcal/mol) = -57.01
! Template reaction: Disproportionation ! Flux pairs: HCO(33), CH2O(6); CH2OH(40), CH2O(6); ! Matched reaction 64 CHO + CH3O <=> CH2O-3 + CH2O in Disproportionation/training ! This reaction matched rate rule [CO_pri_rad;O_Csrad] ! family: Disproportionation HCO(33)+CH2OH(40)=CH2O(6)+CH2O(6) 1.810000e+14 0.000 0.000
206. HCO(33) + CH3O(39) ⇔ CH2O(6) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.71712e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;Cmethyl_Orad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -67.48
S298 (cal/mol*K) = -2.22
G298 (kcal/mol) = -66.82
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad;Cmethyl_Orad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation HCO(33)+CH3O(39)=CH2O(6)+CH2O(6) 1.717117e+14 0.000 0.000
207. S(109) ⇔ CH2O(6) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -81.61
S298 (cal/mol*K) = 21.79
G298 (kcal/mol) = -88.10
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(109), HCOOH(7); S(109), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(109)=CH2O(6)+HCOOH(7) 5.000000e+12 0.000 0.000
208. S(110) ⇔ CH2O(6) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -81.57
S298 (cal/mol*K) = 30.29
G298 (kcal/mol) = -90.59
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(110), HCOOH(7); S(110), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(110)=CH2O(6)+HCOOH(7) 5.000000e+12 0.000 0.000
209. S(111) ⇔ CH2O(6) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -81.74
S298 (cal/mol*K) = 23.35
G298 (kcal/mol) = -88.70
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(111), HCOOH(7); S(111), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(111)=CH2O(6)+HCOOH(7) 5.000000e+12 0.000 0.000
210. S(112) ⇔ CH2O(6) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -131.82
S298 (cal/mol*K) = 29.47
G298 (kcal/mol) = -140.61
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(112), HCOOH(7); S(112), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(112)=CH2O(6)+HCOOH(7) 5.000000e+12 0.000 0.000
211. CH2O(6) + HCOOH(7) ⇔ S(113) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 69.09
S298 (cal/mol*K) = -39.95
G298 (kcal/mol) = 81.00
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOH(7), S(113); CH2O(6), S(113); ! Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO CH2O(6)+HCOOH(7)=S(113) 2.319000e-01 3.416 77.107
212. CH2O(6) + HCOOH(7) ⇔ S(114) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 18.97
S298 (cal/mol*K) = -41.36
G298 (kcal/mol) = 31.30
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOH(7), S(114); CH2O(6), S(114); ! Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO CH2O(6)+HCOOH(7)=S(114) 2.319000e-01 3.416 77.107
213. HCO(33) + CH3O2(64) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 64 used for CO_pri_rad;O_Csrad Exact match found for rate rule [CO_pri_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -79.74
S298 (cal/mol*K) = -7.38
G298 (kcal/mol) = -77.54
! Template reaction: Disproportionation ! Flux pairs: HCO(33), HCOOH(7); CH3O2(64), CH2O(6); ! From training reaction 64 used for CO_pri_rad;O_Csrad ! Exact match found for rate rule [CO_pri_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HCO(33)+CH3O2(64)=CH2O(6)+HCOOH(7) 3.620000e+14 0.000 0.000
214. HCO(33) + HOCH2O(47) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -86.21
S298 (cal/mol*K) = -4.91
G298 (kcal/mol) = -84.75
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HCO(33)+HOCH2O(47)=CH2O(6)+HCOOH(7) 8.573997e+11 0.200 -0.100
215. HOCO(36) + CH2OH(40) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -69.11
S298 (cal/mol*K) = -6.66
G298 (kcal/mol) = -67.13
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation HOCO(36)+CH2OH(40)=CH2O(6)+HCOOH(7) 1.810000e+14 0.000 0.000
216. CHO2(35) + CH2OH(40) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.41532e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -82.55
S298 (cal/mol*K) = -7.56
G298 (kcal/mol) = -80.30
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(35)+CH2OH(40)=CH2O(6)+HCOOH(7) 3.415318e+13 0.000 0.000
217. HOCO(36) + CH3O(39) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.7+8.7+8.7+8.7
Arrhenius(A=(5.43e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -77.81
S298 (cal/mol*K) = -2.95
G298 (kcal/mol) = -76.93
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation HOCO(36)+CH3O(39)=CH2O(6)+HCOOH(7) 5.430000e+14 0.000 0.000
218. CHO2(35) + CH3O(39) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.8+8.0+8.2
Arrhenius(A=(2940.1,'m^3/(mol*s)'), n=1.39667, Ea=(-3.47621,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_rad;Cmethyl_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cmethyl_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -91.25
S298 (cal/mol*K) = -3.85
G298 (kcal/mol) = -90.10
! Template reaction: Disproportionation ! Estimated using average of templates [O_rad;Cmethyl_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cmethyl_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation CHO2(35)+CH3O(39)=CH2O(6)+HCOOH(7) 2.940105e+09 1.397 -0.831
219. S(115) ⇔ CH2O(6) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+6.0+7.9+8.9
Arrhenius(A=(9.89742e+17,'s^-1'), n=-1.73308, Ea=(130.953,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Retroene""")
H298 (kcal/mol) = -27.26
S298 (cal/mol*K) = 36.27
G298 (kcal/mol) = -38.07
! Template reaction: Retroene ! Flux pairs: S(115), CH2O(6); S(115), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Retroene S(115)=CH2O(6)+HCOOH(7) 9.897420e+17 -1.733 31.299
220. C2H4O3(85) ⇔ CH2O(6) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.4+1.2+4.6+6.2
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(213.371,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = 13.91
S298 (cal/mol*K) = 36.97
G298 (kcal/mol) = 2.90
! Template reaction: Retroene ! Flux pairs: C2H4O3(85), CH2O(6); C2H4O3(85), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene C2H4O3(85)=CH2O(6)+HCOOH(7) 3.299140e+17 -1.733 50.997
221. CH2OH(40) + CH2OH(40) ⇔ CH2O(6) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 60 CH3O-2 + CH3O <=> CH4O + CH2O in Disproportionation/training This reaction matched rate rule [C_rad/H2/O;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -66.85
S298 (cal/mol*K) = -6.73
G298 (kcal/mol) = -64.84
! Template reaction: Disproportionation ! Flux pairs: CH2OH(40), CH3OH(8); CH2OH(40), CH2O(6); ! Matched reaction 60 CH3O-2 + CH3O <=> CH4O + CH2O in Disproportionation/training ! This reaction matched rate rule [C_rad/H2/O;O_Csrad] ! family: Disproportionation CH2OH(40)+CH2OH(40)=CH2O(6)+CH3OH(8) 4.820000e+12 0.000 0.000
222. CH3O(39) + CH2OH(40) ⇔ CH2O(6) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training This reaction matched rate rule [O_rad/NonDeC;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -75.55
S298 (cal/mol*K) = -3.02
G298 (kcal/mol) = -74.65
! Template reaction: Disproportionation ! Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training ! This reaction matched rate rule [O_rad/NonDeC;O_Csrad] ! family: Disproportionation CH3O(39)+CH2OH(40)=CH2O(6)+CH3OH(8) 2.410000e+13 0.000 0.000 DUPLICATE
223. CH3O(39) + CH2OH(40) ⇔ CH2O(6) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training This reaction matched rate rule [C_rad/H2/O;Cmethyl_Orad] family: Disproportionation""")
H298 (kcal/mol) = -75.55
S298 (cal/mol*K) = -3.02
G298 (kcal/mol) = -74.65
! Template reaction: Disproportionation ! Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training ! This reaction matched rate rule [C_rad/H2/O;Cmethyl_Orad] ! family: Disproportionation CH3O(39)+CH2OH(40)=CH2O(6)+CH3OH(8) 2.410000e+13 0.000 0.000 DUPLICATE
224. CH3O(39) + CH3O(39) ⇔ CH2O(6) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -84.25
S298 (cal/mol*K) = 0.69
G298 (kcal/mol) = -84.46
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(39)+CH3O(39)=CH2O(6)+CH3OH(8) 7.230000e+13 0.000 0.000
225. S(116) ⇔ CH2O(6) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -82.42
S298 (cal/mol*K) = 23.78
G298 (kcal/mol) = -89.50
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(116), HCOOCH3(9); S(116), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(116)=CH2O(6)+HCOOCH3(9) 5.000000e+12 0.000 0.000
226. S(117) ⇔ CH2O(6) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -82.38
S298 (cal/mol*K) = 32.27
G298 (kcal/mol) = -92.00
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(117), HCOOCH3(9); S(117), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(117)=CH2O(6)+HCOOCH3(9) 5.000000e+12 0.000 0.000
227. S(118) ⇔ CH2O(6) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -82.55
S298 (cal/mol*K) = 25.34
G298 (kcal/mol) = -90.10
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(118), HCOOCH3(9); S(118), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(118)=CH2O(6)+HCOOCH3(9) 5.000000e+12 0.000 0.000
228. S(119) ⇔ CH2O(6) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -132.63
S298 (cal/mol*K) = 31.46
G298 (kcal/mol) = -142.01
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(119), HCOOCH3(9); S(119), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(119)=CH2O(6)+HCOOCH3(9) 5.000000e+12 0.000 0.000
229. CH2O(6) + HCOOCH3(9) ⇔ S(120) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 69.90
S298 (cal/mol*K) = -41.94
G298 (kcal/mol) = 82.40
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(120); CH2O(6), S(120); ! Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO CH2O(6)+HCOOCH3(9)=S(120) 2.319000e-01 3.416 77.107
230. CH2O(6) + HCOOCH3(9) ⇔ S(121) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 19.78
S298 (cal/mol*K) = -43.34
G298 (kcal/mol) = 32.70
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(121); CH2O(6), S(121); ! Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO CH2O(6)+HCOOCH3(9)=S(121) 2.319000e-01 3.416 77.107
231. HCO(33) + C2H5O2(65) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 64 used for CO_pri_rad;O_Csrad Exact match found for rate rule [CO_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -78.11
S298 (cal/mol*K) = -4.58
G298 (kcal/mol) = -76.74
! Template reaction: Disproportionation ! Flux pairs: HCO(33), HCOOCH3(9); C2H5O2(65), CH2O(6); ! From training reaction 64 used for CO_pri_rad;O_Csrad ! Exact match found for rate rule [CO_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation HCO(33)+C2H5O2(65)=CH2O(6)+HCOOCH3(9) 1.810000e+14 0.000 0.000
232. HCO(33) + C2H5O2(66) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -86.76
S298 (cal/mol*K) = -5.14
G298 (kcal/mol) = -85.23
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HCO(33)+C2H5O2(66)=CH2O(6)+HCOOCH3(9) 8.573997e+11 0.200 -0.100
233. CH2OH(40) + C2H3O2(44) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -70.80
S298 (cal/mol*K) = -7.07
G298 (kcal/mol) = -68.69
! Template reaction: Disproportionation ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2OH(40)+C2H3O2(44)=CH2O(6)+HCOOCH3(9) 4.820000e+12 0.000 0.000
234. CH2OH(40) + CH3OCO(45) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -70.44
S298 (cal/mol*K) = -7.45
G298 (kcal/mol) = -68.22
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2OH(40)+CH3OCO(45)=CH2O(6)+HCOOCH3(9) 1.810000e+14 0.000 0.000
235. CH3O(39) + C2H3O2(44) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(8.67e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -79.50
S298 (cal/mol*K) = -3.36
G298 (kcal/mol) = -78.50
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(39)+C2H3O2(44)=CH2O(6)+HCOOCH3(9) 8.670000e+12 0.000 0.000
236. CH3O(39) + CH3OCO(45) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.7+8.7+8.7+8.7
Arrhenius(A=(5.43e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -79.14
S298 (cal/mol*K) = -3.74
G298 (kcal/mol) = -78.03
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(39)+CH3OCO(45)=CH2O(6)+HCOOCH3(9) 5.430000e+14 0.000 0.000
238. OH*(12) + CH2O(6) ⇔ CH3O2X(48) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(162.723,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 159.1 to 162.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 38.03
S298 (cal/mol*K) = -31.47
G298 (kcal/mol) = 47.40
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), CH3O2X(48); OH*(12), CH3O2X(48); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 159.1 to 162.7 kJ/mol to match endothermicity of reaction. OH*(12)+CH2O(6)=CH3O2X(48) 5.000e-02 0.000 38.892 STICK
239. HCO*(16) + CH2O(6) ⇔ SX(122) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(173.698,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 172.0 to 173.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 41.11
S298 (cal/mol*K) = -39.55
G298 (kcal/mol) = 52.90
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(122); HCO*(16), SX(122); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 172.0 to 173.7 kJ/mol to match endothermicity of reaction. HCO*(16)+CH2O(6)=SX(122) 5.000e-02 0.000 41.515 STICK
241. HCOO*(17) + CH2O(6) ⇔ SX(123) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -19.89
S298 (cal/mol*K) = -38.39
G298 (kcal/mol) = -8.45
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(123); HCOO*(17), SX(123); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOO*(17)+CH2O(6)=SX(123) 5.000e-02 0.000 17.462 STICK
242. HCOO*(17) + CH2O(6) ⇔ SX(124) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 6.62
S298 (cal/mol*K) = -37.54
G298 (kcal/mol) = 17.81
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(124); HCOO*(17), SX(124); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOO*(17)+CH2O(6)=SX(124) 5.000e-02 0.000 17.462 STICK
243. COOH*(18) + CH2O(6) ⇔ SX(125) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 12.51
S298 (cal/mol*K) = -41.89
G298 (kcal/mol) = 24.99
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(125); COOH*(18), SX(125); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+CH2O(6)=SX(125) 5.000e-02 0.000 17.462 STICK
244. COOH*(18) + CH2O(6) ⇔ SX(126) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -25.69
S298 (cal/mol*K) = -45.73
G298 (kcal/mol) = -12.06
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(126); COOH*(18), SX(126); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+CH2O(6)=SX(126) 5.000e-02 0.000 17.462 STICK
245. CH2O(6) + CH3O*(20) ⇔ SX(127) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -5.66
S298 (cal/mol*K) = -28.18
G298 (kcal/mol) = 2.74
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(127); CH3O*(20), SX(127); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH3O*(20)=SX(127) 5.000e-02 0.000 17.462 STICK
246. CH2O(6) + CH3O*(20) ⇔ SX(128) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(169.952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 166.6 to 170.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 39.81
S298 (cal/mol*K) = -29.77
G298 (kcal/mol) = 48.68
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(128); CH3O*(20), SX(128); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 166.6 to 170.0 kJ/mol to match endothermicity of reaction. CH2O(6)+CH3O*(20)=SX(128) 5.000e-02 0.000 40.620 STICK
247. CH2O(6) + CH3O2*(21) ⇔ SX(129) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -13.83
S298 (cal/mol*K) = -38.83
G298 (kcal/mol) = -2.26
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(129); CH3O2*(21), SX(129); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH3O2*(21)=SX(129) 5.000e-02 0.000 17.462 STICK
248. CH2O(6) + CH3O2*(21) ⇔ SX(130) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(128.82,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 124.0 to 128.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 29.64
S298 (cal/mol*K) = -36.85
G298 (kcal/mol) = 40.62
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(130); CH3O2*(21), SX(130); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 124.0 to 128.8 kJ/mol to match endothermicity of reaction. CH2O(6)+CH3O2*(21)=SX(130) 5.000e-02 0.000 30.789 STICK
249. S(131) ⇔ HCOOH(7) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -98.47
S298 (cal/mol*K) = 20.22
G298 (kcal/mol) = -104.50
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(131), HCOOH(7); S(131), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(131)=HCOOH(7)+HCOOH(7) 5.000000e+12 0.000 0.000
250. S(132) ⇔ HCOOH(7) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.14
S298 (cal/mol*K) = 22.61
G298 (kcal/mol) = -107.88
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(132), HCOOH(7); S(132), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(132)=HCOOH(7)+HCOOH(7) 5.000000e+12 0.000 0.000
251. S(133) ⇔ HCOOH(7) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -149.88
S298 (cal/mol*K) = 26.33
G298 (kcal/mol) = -157.73
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(133), HCOOH(7); S(133), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(133)=HCOOH(7)+HCOOH(7) 5.000000e+12 0.000 0.000
252. HCOOH(7) + HCOOH(7) ⇔ S(134) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.6-15.6-8.7-5.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(362.647,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO Ea raised from 359.7 to 362.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 85.96
S298 (cal/mol*K) = -39.76
G298 (kcal/mol) = 97.81
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOH(7), S(134); HCOOH(7), S(134); ! Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO ! Ea raised from 359.7 to 362.6 kJ/mol to match endothermicity of reaction. HCOOH(7)+HCOOH(7)=S(134) 1.159500e-01 3.416 86.675
253. HCOOH(7) + HCOOH(7) ⇔ S(135) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 38.54
S298 (cal/mol*K) = -37.81
G298 (kcal/mol) = 49.81
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOH(7), S(135); HCOOH(7), S(135); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO HCOOH(7)+HCOOH(7)=S(135) 1.159500e-01 3.416 77.107
254. HOCO(36) + CH3O2(64) ⇔ HCOOH(7) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -90.07
S298 (cal/mol*K) = -8.11
G298 (kcal/mol) = -87.65
! Template reaction: Disproportionation ! Flux pairs: HOCO(36), HCOOH(7); CH3O2(64), HCOOH(7); ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCO(36)+CH3O2(64)=HCOOH(7)+HCOOH(7) 3.620000e+14 0.000 0.000
255. HOCO(36) + HOCH2O(47) ⇔ HCOOH(7) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -96.54
S298 (cal/mol*K) = -5.64
G298 (kcal/mol) = -94.86
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCO(36)+HOCH2O(47)=HCOOH(7)+HCOOH(7) 8.573997e+11 0.200 -0.100
256. CHO2(35) + CH3O2(64) ⇔ HCOOH(7) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6.83064e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -103.51
S298 (cal/mol*K) = -9.01
G298 (kcal/mol) = -100.82
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CHO2(35)+CH3O2(64)=HCOOH(7)+HCOOH(7) 6.830637e+13 0.000 0.000
257. CHO2(35) + HOCH2O(47) ⇔ HCOOH(7) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -109.98
S298 (cal/mol*K) = -6.54
G298 (kcal/mol) = -108.04
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CHO2(35)+HOCH2O(47)=HCOOH(7)+HCOOH(7) 9.640000e+13 0.000 0.000
258. S(136) ⇔ HCOOH(7) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+7.4+8.8+9.5
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(100.884,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -46.04
S298 (cal/mol*K) = 37.56
G298 (kcal/mol) = -57.23
! Template reaction: Retroene ! Flux pairs: S(136), HCOOH(7); S(136), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(136)=HCOOH(7)+HCOOH(7) 6.598280e+17 -1.733 24.112
259. S(137) ⇔ HCOOH(7) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.8+3.7+6.3+7.6
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(171.338,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -5.65
S298 (cal/mol*K) = 30.67
G298 (kcal/mol) = -14.80
! Template reaction: Retroene ! Flux pairs: S(137), HCOOH(7); S(137), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(137)=HCOOH(7)+HCOOH(7) 6.598280e+17 -1.733 40.951
260. CH2OH(40) + CH3O2(64) ⇔ HCOOH(7) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9.64e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -87.81
S298 (cal/mol*K) = -8.18
G298 (kcal/mol) = -85.37
! Template reaction: Disproportionation ! Flux pairs: CH2OH(40), CH3OH(8); CH3O2(64), HCOOH(7); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2OH(40)+CH3O2(64)=HCOOH(7)+CH3OH(8) 9.640000e+12 0.000 0.000
261. CH3O(39) + CH3O2(64) ⇔ HCOOH(7) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -96.51
S298 (cal/mol*K) = -4.47
G298 (kcal/mol) = -95.18
! Template reaction: Disproportionation ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O(39)+CH3O2(64)=HCOOH(7)+CH3OH(8) 4.820000e+13 0.000 0.000
262. CH2OH(40) + HOCH2O(47) ⇔ HCOOH(7) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -94.28
S298 (cal/mol*K) = -5.71
G298 (kcal/mol) = -92.58
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2OH(40)+HOCH2O(47)=HCOOH(7)+CH3OH(8) 9.640000e+11 0.000 0.000
263. CH3O(39) + HOCH2O(47) ⇔ HCOOH(7) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.98
S298 (cal/mol*K) = -2.00
G298 (kcal/mol) = -102.39
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O(39)+HOCH2O(47)=HCOOH(7)+CH3OH(8) 4.820000e+13 0.000 0.000
264. S(138) ⇔ HCOOH(7) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -99.28
S298 (cal/mol*K) = 20.83
G298 (kcal/mol) = -105.49
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(138), HCOOCH3(9); S(138), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(138)=HCOOH(7)+HCOOCH3(9) 5.000000e+12 0.000 0.000
265. S(139) ⇔ HCOOH(7) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.95
S298 (cal/mol*K) = 24.60
G298 (kcal/mol) = -109.28
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(139), HCOOCH3(9); S(139), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(139)=HCOOH(7)+HCOOCH3(9) 5.000000e+12 0.000 0.000
266. S(140) ⇔ HCOOH(7) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.95
S298 (cal/mol*K) = 24.60
G298 (kcal/mol) = -109.28
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(140), HCOOCH3(9); S(140), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(140)=HCOOH(7)+HCOOCH3(9) 5.000000e+12 0.000 0.000
267. S(141) ⇔ HCOOH(7) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -150.69
S298 (cal/mol*K) = 28.31
G298 (kcal/mol) = -159.13
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(141), HCOOCH3(9); S(141), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(141)=HCOOH(7)+HCOOCH3(9) 5.000000e+12 0.000 0.000
268. HCOOH(7) + HCOOCH3(9) ⇔ S(142) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.6-15.5-8.5-4.9
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(365.657,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO Ea raised from 363.0 to 365.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 86.77
S298 (cal/mol*K) = -40.37
G298 (kcal/mol) = 98.80
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(142); HCOOH(7), S(142); ! Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO ! Ea raised from 363.0 to 365.7 kJ/mol to match endothermicity of reaction. HCOOH(7)+HCOOCH3(9)=S(142) 2.319000e-01 3.416 87.394
269. HCOOH(7) + HCOOCH3(9) ⇔ S(143) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 39.35
S298 (cal/mol*K) = -37.05
G298 (kcal/mol) = 50.39
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(143); HCOOH(7), S(143); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO HCOOH(7)+HCOOCH3(9)=S(143) 2.319000e-01 3.416 77.107
270. HOCO(36) + C2H5O2(65) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -88.44
S298 (cal/mol*K) = -5.31
G298 (kcal/mol) = -86.85
! Template reaction: Disproportionation ! Flux pairs: HOCO(36), HCOOCH3(9); C2H5O2(65), HCOOH(7); ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation HOCO(36)+C2H5O2(65)=HCOOH(7)+HCOOCH3(9) 1.810000e+14 0.000 0.000
271. HOCO(36) + C2H5O2(66) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -97.09
S298 (cal/mol*K) = -5.87
G298 (kcal/mol) = -95.34
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCO(36)+C2H5O2(66)=HCOOH(7)+HCOOCH3(9) 8.573997e+11 0.200 -0.100
272. CHO2(35) + C2H5O2(65) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.41532e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -101.88
S298 (cal/mol*K) = -6.21
G298 (kcal/mol) = -100.03
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(35)+C2H5O2(65)=HCOOH(7)+HCOOCH3(9) 3.415318e+13 0.000 0.000
273. CHO2(35) + C2H5O2(66) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -110.53
S298 (cal/mol*K) = -6.77
G298 (kcal/mol) = -108.51
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CHO2(35)+C2H5O2(66)=HCOOH(7)+HCOOCH3(9) 9.640000e+13 0.000 0.000
274. CH3O2(64) + C2H3O2(44) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9.64e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -91.76
S298 (cal/mol*K) = -8.52
G298 (kcal/mol) = -89.22
! Template reaction: Disproportionation ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O2(64)+C2H3O2(44)=HCOOH(7)+HCOOCH3(9) 9.640000e+12 0.000 0.000
275. CH3O2(64) + CH3OCO(45) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -91.40
S298 (cal/mol*K) = -8.90
G298 (kcal/mol) = -88.75
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O2(64)+CH3OCO(45)=HCOOH(7)+HCOOCH3(9) 3.620000e+14 0.000 0.000
276. HOCH2O(47) + C2H3O2(44) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -98.23
S298 (cal/mol*K) = -6.05
G298 (kcal/mol) = -96.43
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCH2O(47)+C2H3O2(44)=HCOOH(7)+HCOOCH3(9) 9.640000e+11 0.000 0.000
277. HOCH2O(47) + CH3OCO(45) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -97.87
S298 (cal/mol*K) = -6.43
G298 (kcal/mol) = -95.96
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCH2O(47)+CH3OCO(45)=HCOOH(7)+HCOOCH3(9) 8.573997e+11 0.200 -0.100
278. S(144) ⇔ HCOOH(7) + HCOOCH3(9) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+7.4+8.8+9.5
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(99.6903,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -46.85
S298 (cal/mol*K) = 39.54
G298 (kcal/mol) = -58.64
! Template reaction: Retroene ! Flux pairs: S(144), HCOOCH3(9); S(144), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(144)=HCOOH(7)+HCOOCH3(9) 6.598280e+17 -1.733 23.827
279. S(145) ⇔ HCOOH(7) + HCOOCH3(9) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.9+3.5+6.1+7.4
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(169.709,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -6.47
S298 (cal/mol*K) = 31.28
G298 (kcal/mol) = -15.79
! Template reaction: Retroene ! Flux pairs: S(145), HCOOCH3(9); S(145), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(145)=HCOOH(7)+HCOOCH3(9) 3.299140e+17 -1.733 40.561
281. OH*(12) + HCOOH(7) ⇔ SX(146) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 7.27
S298 (cal/mol*K) = -24.23
G298 (kcal/mol) = 14.49
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(146); OH*(12), SX(146); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+HCOOH(7)=SX(146) 5.000e-02 0.000 17.462 STICK
282. OH*(12) + HCOOH(7) ⇔ SX(147) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(235.376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 56.26
S298 (cal/mol*K) = -24.66
G298 (kcal/mol) = 63.61
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(147); OH*(12), SX(147); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+HCOOH(7)=SX(147) 5.000e-02 0.000 56.256 STICK
283. HCO*(16) + HCOOH(7) ⇔ SX(148) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(180.294,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 179.2 to 180.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 42.83
S298 (cal/mol*K) = -25.63
G298 (kcal/mol) = 50.47
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(148); HCO*(16), SX(148); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 179.2 to 180.3 kJ/mol to match endothermicity of reaction. HCO*(16)+HCOOH(7)=SX(148) 5.000e-02 0.000 43.091 STICK
284. HCO*(16) + HCOOH(7) ⇔ SX(149) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(74.2297,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 73.1 to 74.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.28
S298 (cal/mol*K) = -30.66
G298 (kcal/mol) = 26.41
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(149); HCO*(16), SX(149); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 73.1 to 74.2 kJ/mol to match endothermicity of reaction. HCO*(16)+HCOOH(7)=SX(149) 5.000e-02 0.000 17.741 STICK
285. HCOO*(17) + HCOOH(7) ⇔ SX(150) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -0.32
S298 (cal/mol*K) = -30.72
G298 (kcal/mol) = 8.83
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(150); HCOO*(17), SX(150); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOO*(17)+HCOOH(7)=SX(150) 5.000e-02 0.000 17.462 STICK
286. HCOO*(17) + HCOOH(7) ⇔ SX(151) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(108.111,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 103.3 to 108.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 24.68
S298 (cal/mol*K) = -34.40
G298 (kcal/mol) = 34.93
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(151); HCOO*(17), SX(151); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 103.3 to 108.1 kJ/mol to match endothermicity of reaction. HCOO*(17)+HCOOH(7)=SX(151) 5.000e-02 0.000 25.839 STICK
287. COOH*(18) + HCOOH(7) ⇔ SX(152) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 11.60
S298 (cal/mol*K) = -30.76
G298 (kcal/mol) = 20.77
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(152); COOH*(18), SX(152); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+HCOOH(7)=SX(152) 5.000e-02 0.000 17.462 STICK
288. COOH*(18) + HCOOH(7) ⇔ SX(153) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -7.03
S298 (cal/mol*K) = -35.66
G298 (kcal/mol) = 3.60
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(153); COOH*(18), SX(153); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+HCOOH(7)=SX(153) 5.000e-02 0.000 17.462 STICK
289. HCOOH(7) + CH3O*(20) ⇔ SX(154) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.74
S298 (cal/mol*K) = -22.82
G298 (kcal/mol) = 20.54
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(154); CH3O*(20), SX(154); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3O*(20)=SX(154) 5.000e-02 0.000 17.462 STICK
290. HCOOH(7) + CH3O*(20) ⇔ SX(155) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(233.307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 233.1 to 233.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 55.71
S298 (cal/mol*K) = -25.37
G298 (kcal/mol) = 63.27
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(155); CH3O*(20), SX(155); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 233.1 to 233.3 kJ/mol to match endothermicity of reaction. HCOOH(7)+CH3O*(20)=SX(155) 5.000e-02 0.000 55.762 STICK
291. HCOOH(7) + CH3O2*(21) ⇔ SX(156) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 5.74
S298 (cal/mol*K) = -31.15
G298 (kcal/mol) = 15.02
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(156); CH3O2*(21), SX(156); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3O2*(21)=SX(156) 5.000e-02 0.000 17.462 STICK
292. HCOOH(7) + CH3O2*(21) ⇔ SX(157) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(201.694,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 199.6 to 201.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 47.70
S298 (cal/mol*K) = -33.71
G298 (kcal/mol) = 57.74
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(157); CH3O2*(21), SX(157); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 199.6 to 201.7 kJ/mol to match endothermicity of reaction. HCOOH(7)+CH3O2*(21)=SX(157) 5.000e-02 0.000 48.206 STICK
293. CH2OH(40) + C2H5O2(65) ⇔ CH3OH(8) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -86.18
S298 (cal/mol*K) = -5.38
G298 (kcal/mol) = -84.57
! Template reaction: Disproportionation ! Flux pairs: CH2OH(40), CH3OH(8); C2H5O2(65), HCOOCH3(9); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2OH(40)+C2H5O2(65)=CH3OH(8)+HCOOCH3(9) 4.820000e+12 0.000 0.000
294. CH2OH(40) + C2H5O2(66) ⇔ CH3OH(8) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -94.83
S298 (cal/mol*K) = -5.94
G298 (kcal/mol) = -93.06
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2OH(40)+C2H5O2(66)=CH3OH(8)+HCOOCH3(9) 9.640000e+11 0.000 0.000
295. CH3O(39) + C2H5O2(65) ⇔ CH3OH(8) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -94.88
S298 (cal/mol*K) = -1.67
G298 (kcal/mol) = -94.38
! Template reaction: Disproportionation ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH3O(39)+C2H5O2(65)=CH3OH(8)+HCOOCH3(9) 2.410000e+13 0.000 0.000
296. CH3O(39) + C2H5O2(66) ⇔ CH3OH(8) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -103.53
S298 (cal/mol*K) = -2.23
G298 (kcal/mol) = -102.86
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O(39)+C2H5O2(66)=CH3OH(8)+HCOOCH3(9) 4.820000e+13 0.000 0.000
297. S(158) ⇔ HCOOCH3(9) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -100.09
S298 (cal/mol*K) = 24.19
G298 (kcal/mol) = -107.30
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(158), HCOOCH3(9); S(158), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(158)=HCOOCH3(9)+HCOOCH3(9) 5.000000e+12 0.000 0.000
298. S(159) ⇔ HCOOCH3(9) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -102.76
S298 (cal/mol*K) = 26.59
G298 (kcal/mol) = -110.68
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(159), HCOOCH3(9); S(159), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(159)=HCOOCH3(9)+HCOOCH3(9) 5.000000e+12 0.000 0.000
299. S(160) ⇔ HCOOCH3(9) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -151.50
S298 (cal/mol*K) = 30.30
G298 (kcal/mol) = -160.53
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(160), HCOOCH3(9); S(160), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(160)=HCOOCH3(9)+HCOOCH3(9) 5.000000e+12 0.000 0.000
300. HCOOCH3(9) + HCOOCH3(9) ⇔ S(161) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.2-15.9-8.9-5.3
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(368.667,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO Ea raised from 366.4 to 368.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 87.58
S298 (cal/mol*K) = -43.73
G298 (kcal/mol) = 100.61
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(161); HCOOCH3(9), S(161); ! Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO ! Ea raised from 366.4 to 368.7 kJ/mol to match endothermicity of reaction. HCOOCH3(9)+HCOOCH3(9)=S(161) 1.159500e-01 3.416 88.113
301. HCOOCH3(9) + HCOOCH3(9) ⇔ S(162) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 40.16
S298 (cal/mol*K) = -41.79
G298 (kcal/mol) = 52.61
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(162); HCOOCH3(9), S(162); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO HCOOCH3(9)+HCOOCH3(9)=S(162) 1.159500e-01 3.416 77.107
302. C2H3O2(44) + C2H5O2(65) ⇔ HCOOCH3(9) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -90.12
S298 (cal/mol*K) = -5.72
G298 (kcal/mol) = -88.42
! Template reaction: Disproportionation ! Flux pairs: C2H3O2(44), HCOOCH3(9); C2H5O2(65), HCOOCH3(9); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C2H3O2(44)+C2H5O2(65)=HCOOCH3(9)+HCOOCH3(9) 4.820000e+12 0.000 0.000
303. C2H3O2(44) + C2H5O2(66) ⇔ HCOOCH3(9) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -98.77
S298 (cal/mol*K) = -6.27
G298 (kcal/mol) = -96.90
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3O2(44)+C2H5O2(66)=HCOOCH3(9)+HCOOCH3(9) 9.640000e+11 0.000 0.000
304. CH3OCO(45) + C2H5O2(65) ⇔ HCOOCH3(9) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -89.77
S298 (cal/mol*K) = -6.10
G298 (kcal/mol) = -87.95
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH3OCO(45)+C2H5O2(65)=HCOOCH3(9)+HCOOCH3(9) 1.810000e+14 0.000 0.000
305. CH3OCO(45) + C2H5O2(66) ⇔ HCOOCH3(9) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -98.42
S298 (cal/mol*K) = -6.66
G298 (kcal/mol) = -96.43
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3OCO(45)+C2H5O2(66)=HCOOCH3(9)+HCOOCH3(9) 8.573997e+11 0.200 -0.100
306. H*(10) + HCOOCH3(9) ⇔ SX(127) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(92.1211,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 22.02
S298 (cal/mol*K) = -29.76
G298 (kcal/mol) = 30.89
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(127); H*(10), SX(127); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+HCOOCH3(9)=SX(127) 5.000e-02 0.000 22.017 STICK
307. H*(10) + HCOOCH3(9) ⇔ SX(163) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 6.59
S298 (cal/mol*K) = -29.16
G298 (kcal/mol) = 15.28
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(163); H*(10), SX(163); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+HCOOCH3(9)=SX(163) 5.000e-02 0.000 17.462 STICK
308. OH*(12) + HCOOCH3(9) ⇔ SX(154) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 8.08
S298 (cal/mol*K) = -24.84
G298 (kcal/mol) = 15.48
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(154); OH*(12), SX(154); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+HCOOCH3(9)=SX(154) 5.000e-02 0.000 17.462 STICK
309. OH*(12) + HCOOCH3(9) ⇔ SX(164) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(230.372,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 55.06
S298 (cal/mol*K) = -28.83
G298 (kcal/mol) = 63.65
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(164); OH*(12), SX(164); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+HCOOCH3(9)=SX(164) 5.000e-02 0.000 55.060 STICK
310. HCO*(16) + HCOOCH3(9) ⇔ SX(165) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(183.304,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 182.6 to 183.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 43.64
S298 (cal/mol*K) = -27.62
G298 (kcal/mol) = 51.87
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(165); HCO*(16), SX(165); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 182.6 to 183.3 kJ/mol to match endothermicity of reaction. HCO*(16)+HCOOCH3(9)=SX(165) 5.000e-02 0.000 43.811 STICK
312. HCOO*(17) + HCOOCH3(9) ⇔ SX(167) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 0.49
S298 (cal/mol*K) = -32.70
G298 (kcal/mol) = 10.23
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(167); HCOO*(17), SX(167); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOO*(17)+HCOOCH3(9)=SX(167) 5.000e-02 0.000 17.462 STICK
313. HCOO*(17) + HCOOCH3(9) ⇔ SX(168) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(111.12,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 106.6 to 111.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.49
S298 (cal/mol*K) = -36.38
G298 (kcal/mol) = 36.33
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(168); HCOO*(17), SX(168); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 106.6 to 111.1 kJ/mol to match endothermicity of reaction. HCOO*(17)+HCOOCH3(9)=SX(168) 5.000e-02 0.000 26.558 STICK
314. COOH*(18) + HCOOCH3(9) ⇔ SX(169) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 12.41
S298 (cal/mol*K) = -32.75
G298 (kcal/mol) = 22.17
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(169); COOH*(18), SX(169); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+HCOOCH3(9)=SX(169) 5.000e-02 0.000 17.462 STICK
315. COOH*(18) + HCOOCH3(9) ⇔ SX(170) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -6.22
S298 (cal/mol*K) = -37.65
G298 (kcal/mol) = 5.00
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(170); COOH*(18), SX(170); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+HCOOCH3(9)=SX(170) 5.000e-02 0.000 17.462 STICK
316. CH3O*(20) + HCOOCH3(9) ⇔ SX(171) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 14.55
S298 (cal/mol*K) = -26.18
G298 (kcal/mol) = 22.36
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(171); CH3O*(20), SX(171); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3O*(20)+HCOOCH3(9)=SX(171) 5.000e-02 0.000 17.462 STICK
317. CH3O*(20) + HCOOCH3(9) ⇔ SX(172) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(236.465,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 56.52
S298 (cal/mol*K) = -27.36
G298 (kcal/mol) = 64.67
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(172); CH3O*(20), SX(172); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3O*(20)+HCOOCH3(9)=SX(172) 5.000e-02 0.000 56.517 STICK
318. CH3O2*(21) + HCOOCH3(9) ⇔ SX(173) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 6.55
S298 (cal/mol*K) = -33.14
G298 (kcal/mol) = 16.42
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(173); CH3O2*(21), SX(173); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3O2*(21)+HCOOCH3(9)=SX(173) 5.000e-02 0.000 17.462 STICK
319. CH3O2*(21) + HCOOCH3(9) ⇔ SX(174) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(204.704,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 203.0 to 204.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 48.51
S298 (cal/mol*K) = -35.70
G298 (kcal/mol) = 59.15
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(174); CH3O2*(21), SX(174); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 203.0 to 204.7 kJ/mol to match endothermicity of reaction. CH3O2*(21)+HCOOCH3(9)=SX(174) 5.000e-02 0.000 48.925 STICK
324. H*(10) + COOH*(18) ⇔ X(1) + SX(177) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+11.6+13.4+14.3
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(100.734,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 29 used for *-C=O;H-* Exact match found for rate rule [*-C=O;H-*] Euclidian distance = 0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 24.08
S298 (cal/mol*K) = -9.64
G298 (kcal/mol) = 26.95
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: H*(10), SX(177); COOH*(18), SX(177); ! From training reaction 29 used for *-C=O;H-* ! Exact match found for rate rule [*-C=O;H-*] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta H*(10)+COOH*(18)=X(1)+SX(177) 7.620000e+20 0.000 24.076
328. O2X2(179) ⇔ O*(11) + O*(11) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -40.05
S298 (cal/mol*K) = -1.94
G298 (kcal/mol) = -39.47
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: O2X2(179), O*(11); O2X2(179), O*(11); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation O2X2(179)=O*(11)+O*(11) 8.960000e+10 0.422 0.000
329. X(1) + HO2X(180) ⇔ O*(11) + OH*(12) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+12.0+13.8+14.7
SurfaceArrhenius(A=(2.55105e+17,'m^2/(mol*s)'), n=0, Ea=(103.722,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -40.96
S298 (cal/mol*K) = -6.33
G298 (kcal/mol) = -39.07
! Template reaction: Surface_Dissociation ! Flux pairs: HO2X(180), OH*(12); HO2X(180), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+HO2X(180)=O*(11)+OH*(12) 2.551045e+21 0.000 24.790
331. O*(11) + H2O*(13) ⇔ H*(10) + HO2X(180) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.9+4.4+8.9+11.2
SurfaceArrhenius(A=(4.87241e+15,'m^2/(mol*s)'), n=0.639876, Ea=(252.034,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 60.24
S298 (cal/mol*K) = -6.48
G298 (kcal/mol) = 62.17
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+H2O*(13)=H*(10)+HO2X(180) 4.872411e+19 0.640 60.238
334. X(1) + CHO3X(181) ⇔ O*(11) + HCOO*(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+12.0+13.8+14.7
SurfaceArrhenius(A=(2.55105e+17,'m^2/(mol*s)'), n=0, Ea=(103.722,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -79.25
S298 (cal/mol*K) = 0.75
G298 (kcal/mol) = -79.47
! Template reaction: Surface_Dissociation ! Flux pairs: CHO3X(181), HCOO*(17); CHO3X(181), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CHO3X(181)=O*(11)+HCOO*(17) 2.551045e+21 0.000 24.790
335. HO2X(180) + CO*(14) ⇔ O*(11) + COOH*(18) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -21.89
S298 (cal/mol*K) = 3.20
G298 (kcal/mol) = -22.84
! Template reaction: Surface_Abstraction ! Flux pairs: HO2X(180), COOH*(18); CO*(14), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction HO2X(180)+CO*(14)=O*(11)+COOH*(18) 1.390000e+21 0.101 4.541
336. X(1) + CHO3X(93) ⇔ O*(11) + COOH*(18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.2+14.6+15.4+15.8
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(45.3481,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 4.01
S298 (cal/mol*K) = -0.64
G298 (kcal/mol) = 4.20
! Template reaction: Surface_Dissociation ! Flux pairs: CHO3X(93), COOH*(18); CHO3X(93), O*(11); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CHO3X(93)=O*(11)+COOH*(18) 8.733000e+20 0.000 10.838
339. X(1) + SX(182) ⇔ O*(11) + CH3O*(20) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+12.0+13.8+14.7
SurfaceArrhenius(A=(2.55105e+17,'m^2/(mol*s)'), n=0, Ea=(103.722,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -80.60
S298 (cal/mol*K) = -8.59
G298 (kcal/mol) = -78.04
! Template reaction: Surface_Dissociation ! Flux pairs: SX(182), CH3O*(20); SX(182), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(182)=O*(11)+CH3O*(20) 2.551045e+21 0.000 24.790
340. X(1) + SX(183) ⇔ O*(11) + CH3O2*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+12.0+13.8+14.7
SurfaceArrhenius(A=(2.55105e+17,'m^2/(mol*s)'), n=0, Ea=(103.722,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -75.15
S298 (cal/mol*K) = -2.20
G298 (kcal/mol) = -74.49
! Template reaction: Surface_Dissociation ! Flux pairs: SX(183), CH3O2*(21); SX(183), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(183)=O*(11)+CH3O2*(21) 2.551045e+21 0.000 24.790
343. O*(11) + CH3OH*(22) ⇔ HO2X(180) + CH3X(55) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.7+8.5+12.3+14.2
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(216.281,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-OH;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 51.69
S298 (cal/mol*K) = 0.61
G298 (kcal/mol) = 51.51
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-OH;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+CH3OH*(22)=HO2X(180)+CH3X(55) 1.405000e+24 -0.101 51.692
346. O*(11) + CH3OH*(22) ⇔ H*(10) + SX(182) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.4-3.5+3.6+7.1
SurfaceArrhenius(A=(2.43621e+15,'m^2/(mol*s)'), n=0.639876, Ea=(397.592,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 95.03
S298 (cal/mol*K) = -2.46
G298 (kcal/mol) = 95.76
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+CH3OH*(22)=H*(10)+SX(182) 2.436205e+19 0.640 95.027
347. X(1) + X(1) + H2O2(30) ⇔ OH*(12) + OH*(12) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -41.92
S298 (cal/mol*K) = -38.38
G298 (kcal/mol) = -30.48
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: H2O2(30), OH*(12); H2O2(30), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+H2O2(30)=OH*(12)+OH*(12) 1.600e-02 0.000 0.000 STICK
348. OH*(12) + CO*(14) ⇔ X(1) + CHO2X(184) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.9+3.8+8.4+10.7
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(263.201,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 261.5 to 263.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 62.50
S298 (cal/mol*K) = -6.47
G298 (kcal/mol) = 64.43
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), CHO2X(184); CO*(14), CHO2X(184); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 261.5 to 263.2 kJ/mol to match endothermicity of reaction. OH*(12)+CO*(14)=X(1)+CHO2X(184) 3.799000e+21 0.000 62.907
349. OH*(12) + CO2*(15) ⇔ X(1) + CHO3X(93) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+11.4+12.6+13.2
SurfaceArrhenius(A=(9.32788e+15,'m^2/(mol*s)'), n=-0.257599, Ea=(73.2678,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C;HO*] for rate rule [O=C=O;HO*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 1.67
S298 (cal/mol*K) = -5.83
G298 (kcal/mol) = 3.41
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), CHO3X(93); CO2*(15), CHO3X(93); ! Estimated using template [O=C;HO*] for rate rule [O=C=O;HO*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW OH*(12)+CO2*(15)=X(1)+CHO3X(93) 9.327880e+19 -0.258 17.511
350. OH*(12) + CO2*(15) ⇔ X(1) + CHO3X(94) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.3+4.0+8.3+10.5
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(256.382,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;HO*] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 255.7 to 256.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 61.12
S298 (cal/mol*K) = -3.83
G298 (kcal/mol) = 62.26
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), CHO3X(94); CO2*(15), CHO3X(94); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;HO*] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 255.7 to 256.4 kJ/mol to match endothermicity of reaction. OH*(12)+CO2*(15)=X(1)+CHO3X(94) 7.849146e+22 -0.517 61.277
353. OH*(12) + HCO*(16) ⇔ X(1) + SX(185) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.4-1.7+4.5+7.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(356.598,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 355.3 to 356.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 84.92
S298 (cal/mol*K) = -4.84
G298 (kcal/mol) = 86.36
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), SX(185); HCO*(16), SX(185); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 355.3 to 356.6 kJ/mol to match endothermicity of reaction. OH*(12)+HCO*(16)=X(1)+SX(185) 7.620000e+20 0.000 85.229
354. X(1) + X(1) + CH2O3(186) ⇔ OH*(12) + HCOO*(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -33.40
S298 (cal/mol*K) = -31.21
G298 (kcal/mol) = -24.10
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2O3(186), HCOO*(17); CH2O3(186), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH2O3(186)=OH*(12)+HCOO*(17) 1.600e-02 0.000 0.000 STICK
355. X(1) + X(1) + CH2O3(187) ⇔ OH*(12) + COOH*(18) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(95.5643,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 95.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.53
S298 (cal/mol*K) = -27.65
G298 (kcal/mol) = 31.77
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2O3(187), COOH*(18); CH2O3(187), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 95.6 kJ/mol to match endothermicity of reaction. X(1)+X(1)+CH2O3(187)=OH*(12)+COOH*(18) 1.600e-02 0.000 22.840 STICK
356. OH*(12) + COOH*(18) ⇔ X(1) + SX(188) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.8+1.1+6.3+9.0
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(302.836,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 301.7 to 302.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 72.11
S298 (cal/mol*K) = -7.95
G298 (kcal/mol) = 74.48
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), SX(188); COOH*(18), SX(188); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 301.7 to 302.8 kJ/mol to match endothermicity of reaction. OH*(12)+COOH*(18)=X(1)+SX(188) 7.620000e+20 0.000 72.379
358. OH*(12) + CH2O*(19) ⇔ X(1) + CH3O2X(48) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.8+8.4+12.1+13.9
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(213.349,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;HO*] Euclidian distance = 2.0 family: Surface_Addition_Single_vdW Ea raised from 211.4 to 213.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 50.51
S298 (cal/mol*K) = -12.01
G298 (kcal/mol) = 54.09
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), CH3O2X(48); CH2O*(19), CH3O2X(48); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;HO*] ! Euclidian distance = 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 211.4 to 213.3 kJ/mol to match endothermicity of reaction. OH*(12)+CH2O*(19)=X(1)+CH3O2X(48) 3.234000e+23 0.000 50.992
361. X(1) + X(1) + CH4O2(189) ⇔ OH*(12) + CH3O*(20) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -44.62
S298 (cal/mol*K) = -37.98
G298 (kcal/mol) = -33.30
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH4O2(189), CH3O*(20); CH4O2(189), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH4O2(189)=OH*(12)+CH3O*(20) 1.600e-02 0.000 0.000 STICK
362. X(1) + X(1) + CH4O3(190) ⇔ OH*(12) + CH3O2*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -37.35
S298 (cal/mol*K) = -33.41
G298 (kcal/mol) = -27.40
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH4O3(190), CH3O2*(21); CH4O3(190), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH4O3(190)=OH*(12)+CH3O2*(21) 1.600e-02 0.000 0.000 STICK
367. H2O*(13) + CO2*(15) ⇔ H*(10) + CHO3X(93) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+6.8+9.5+10.9
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 20.95
S298 (cal/mol*K) = -18.63
G298 (kcal/mol) = 26.50
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+CO2*(15)=H*(10)+CHO3X(93) 2.278927e+14 1.299 34.069
368. H2O*(13) + CO2*(15) ⇔ H*(10) + CHO3X(94) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.3-3.3+2.8+5.9
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(336.394,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 80.40
S298 (cal/mol*K) = -16.64
G298 (kcal/mol) = 85.36
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+CO2*(15)=H*(10)+CHO3X(94) 2.278927e+14 1.299 80.400
372. H2O*(13) + CH2O*(19) ⇔ H*(10) + CH3O2X(48) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.1-1.4+4.0+6.7
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(293.361,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 292.0 to 293.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 69.79
S298 (cal/mol*K) = -24.81
G298 (kcal/mol) = 77.19
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 292.0 to 293.4 kJ/mol to match endothermicity of reaction. H2O*(13)+CH2O*(19)=H*(10)+CH3O2X(48) 1.139463e+14 1.299 70.115
373. SX(191) ⇔ CO*(14) + CO*(14) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -130.21
S298 (cal/mol*K) = -30.74
G298 (kcal/mol) = -121.05
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(191), CO*(14); SX(191), CO*(14); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(191)=CO*(14)+CO*(14) 8.960000e+10 0.422 0.000
374. X(1) + SX(192) ⇔ CO*(14) + HCO*(16) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -65.96
S298 (cal/mol*K) = -4.29
G298 (kcal/mol) = -64.68
! Template reaction: Surface_Dissociation ! Flux pairs: SX(192), HCO*(16); SX(192), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(192)=CO*(14)+HCO*(16) 7.359755e+22 -0.106 6.489
375. CO*(14) + HCO*(16) ⇔ X(1) + SX(193) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -55.3-18.8-6.7-0.6
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(697.263,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 166.65
S298 (cal/mol*K) = -40.94
G298 (kcal/mol) = 178.85
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(193); CO*(14), SX(193); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+HCO*(16)=X(1)+SX(193) 3.799000e+21 0.000 166.650
376. O*(11) + SX(192) ⇔ CO*(14) + HCOO*(17) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -43.98
S298 (cal/mol*K) = 2.84
G298 (kcal/mol) = -44.83
! Template reaction: Surface_Abstraction ! Flux pairs: SX(192), HCOO*(17); O*(11), CO*(14); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(192)=CO*(14)+HCOO*(17) 3.298000e+21 0.000 0.000
377. X(1) + C2HO3X(96) ⇔ CO*(14) + HCOO*(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -25.64
S298 (cal/mol*K) = -8.37
G298 (kcal/mol) = -23.15
! Template reaction: Surface_Dissociation ! Flux pairs: C2HO3X(96), HCOO*(17); C2HO3X(96), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+C2HO3X(96)=CO*(14)+HCOO*(17) 1.460000e+24 -0.213 12.978
378. CO*(14) + HCOO*(17) ⇔ X(1) + SX(194) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+6.2+10.0+11.9
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(218.057,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 39.85
S298 (cal/mol*K) = 4.69
G298 (kcal/mol) = 38.46
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(194); CO*(14), SX(194); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+HCOO*(17)=X(1)+SX(194) 3.799000e+21 0.000 52.117
379. X(1) + SX(195) ⇔ CO*(14) + COOH*(18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -39.06
S298 (cal/mol*K) = -0.41
G298 (kcal/mol) = -38.94
! Template reaction: Surface_Dissociation ! Flux pairs: SX(195), COOH*(18); SX(195), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(195)=CO*(14)+COOH*(18) 7.359755e+22 -0.106 6.489
380. CO*(14) + COOH*(18) ⇔ X(1) + SX(196) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -51.9-17.2-5.6+0.2
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(665.395,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 665.2 to 665.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 158.98
S298 (cal/mol*K) = -21.71
G298 (kcal/mol) = 165.45
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(196); CO*(14), SX(196); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 665.2 to 665.4 kJ/mol to match endothermicity of reaction. CO*(14)+COOH*(18)=X(1)+SX(196) 3.799000e+21 0.000 159.033
382. CO*(14) + CH2O*(19) ⇔ H*(10) + SX(192) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.7+6.4+9.8+11.5
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(186.956,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 44.68
S298 (cal/mol*K) = -10.65
G298 (kcal/mol) = 47.86
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+CH2O*(19)=H*(10)+SX(192) 2.073936e+17 0.937 44.684
384. X(1) + SX(58) ⇔ CO*(14) + CH3O*(20) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -26.07
S298 (cal/mol*K) = -12.34
G298 (kcal/mol) = -22.39
! Template reaction: Surface_Dissociation ! Flux pairs: SX(58), CH3O*(20); SX(58), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(58)=CO*(14)+CH3O*(20) 1.460000e+24 -0.213 12.978
385. CO*(14) + CH3O*(20) ⇔ X(1) + SX(198) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.7+5.9+9.8+11.8
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(223.176,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 222.0 to 223.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 53.06
S298 (cal/mol*K) = 14.29
G298 (kcal/mol) = 48.80
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(20), SX(198); CO*(14), SX(198); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 222.0 to 223.2 kJ/mol to match endothermicity of reaction. CO*(14)+CH3O*(20)=X(1)+SX(198) 3.799000e+21 0.000 53.340
387. X(1) + SX(200) ⇔ CO*(14) + CH3O2*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -17.51
S298 (cal/mol*K) = -1.24
G298 (kcal/mol) = -17.14
! Template reaction: Surface_Dissociation ! Flux pairs: SX(200), CH3O2*(21); SX(200), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(200)=CO*(14)+CH3O2*(21) 1.460000e+24 -0.213 12.978
388. CO*(14) + CH3O2*(21) ⇔ X(1) + SX(201) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+6.2+10.0+11.9
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(218.057,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 45.05
S298 (cal/mol*K) = 5.95
G298 (kcal/mol) = 43.28
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(21), SX(201); CO*(14), SX(201); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+CH3O2*(21)=X(1)+SX(201) 3.799000e+21 0.000 52.117
394. CO*(14) + CH3OH*(22) ⇔ H*(10) + SX(58) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+6.9+10.1+11.7
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(170.254,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 family: Surface_Abstraction_vdW Ea raised from 169.4 to 170.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 40.50
S298 (cal/mol*K) = 1.29
G298 (kcal/mol) = 40.11
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW ! Ea raised from 169.4 to 170.3 kJ/mol to match endothermicity of reaction. CO*(14)+CH3OH*(22)=H*(10)+SX(58) 1.036968e+17 0.937 40.692
395. CO2*(15) + HCO*(16) ⇔ X(1) + C2HO3X(95) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.1+5.5+9.7+11.8
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(240.809,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 239.7 to 240.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 57.29
S298 (cal/mol*K) = -3.84
G298 (kcal/mol) = 58.44
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), C2HO3X(95); CO2*(15), C2HO3X(95); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 239.7 to 240.8 kJ/mol to match endothermicity of reaction. CO2*(15)+HCO*(16)=X(1)+C2HO3X(95) 1.243000e+22 0.000 57.555
396. CO2*(15) + HCO*(16) ⇔ X(1) + C2HO3X(96) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+7.5+10.7+12.3
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(188.317,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 34.23
S298 (cal/mol*K) = -0.49
G298 (kcal/mol) = 34.38
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), C2HO3X(96); CO2*(15), C2HO3X(96); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+HCO*(16)=X(1)+C2HO3X(96) 7.849146e+22 -0.517 45.009
399. CO2*(15) + HCOO*(17) ⇔ X(1) + C2HO4X(97) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+15.8+16.7+17.1
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(48.2427,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 7.41
S298 (cal/mol*K) = -5.31
G298 (kcal/mol) = 9.00
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), C2HO4X(97); CO2*(15), C2HO4X(97); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+HCOO*(17)=X(1)+C2HO4X(97) 2.325841e+22 0.000 11.530
400. CO2*(15) + HCOO*(17) ⇔ X(1) + C2HO4X(98) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+7.5+10.7+12.3
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(188.317,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 10.48
S298 (cal/mol*K) = -12.05
G298 (kcal/mol) = 14.07
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), C2HO4X(98); CO2*(15), C2HO4X(98); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+HCOO*(17)=X(1)+C2HO4X(98) 7.849146e+22 -0.517 45.009
401. CO2*(15) + HCOO*(17) ⇔ O*(11) + C2HO3X(95) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+8.7+11.3+12.6
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(150.91,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 147.7 to 150.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 35.31
S298 (cal/mol*K) = -10.97
G298 (kcal/mol) = 38.58
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 147.7 to 150.9 kJ/mol to match endothermicity of reaction. CO2*(15)+HCOO*(17)=O*(11)+C2HO3X(95) 3.628000e+20 0.000 36.068
402. CO2*(15) + HCOO*(17) ⇔ O*(11) + C2HO3X(96) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+13.6+14.6+15.1
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(55.8154,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 51.3 to 55.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 12.25
S298 (cal/mol*K) = -7.62
G298 (kcal/mol) = 14.52
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 51.3 to 55.8 kJ/mol to match endothermicity of reaction. CO2*(15)+HCOO*(17)=O*(11)+C2HO3X(96) 3.628000e+20 0.000 13.340
403. CO2*(15) + COOH*(18) ⇔ X(1) + C2HO4X(99) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+11.9+14.0+15.0
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(118.545,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 116.2 to 118.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.78
S298 (cal/mol*K) = -8.78
G298 (kcal/mol) = 30.39
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), C2HO4X(99); CO2*(15), C2HO4X(99); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 116.2 to 118.5 kJ/mol to match endothermicity of reaction. CO2*(15)+COOH*(18)=X(1)+C2HO4X(99) 1.243000e+22 0.000 28.333
404. CO2*(15) + COOH*(18) ⇔ X(1) + SX(100) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+7.5+10.7+12.3
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(188.317,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 9.93
S298 (cal/mol*K) = -5.49
G298 (kcal/mol) = 11.57
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(100); CO2*(15), SX(100); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+COOH*(18)=X(1)+SX(100) 7.849146e+22 -0.517 45.009
405. CO2*(15) + COOH*(18) ⇔ CO*(14) + CHO3X(93) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -17.40
S298 (cal/mol*K) = -15.36
G298 (kcal/mol) = -12.83
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+COOH*(18)=CO*(14)+CHO3X(93) 3.628000e+20 0.000 9.685
406. CO2*(15) + COOH*(18) ⇔ CO*(14) + CHO3X(94) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.8+7.4+10.4+12.0
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(175.932,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 42.05
S298 (cal/mol*K) = -13.36
G298 (kcal/mol) = 46.03
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+COOH*(18)=CO*(14)+CHO3X(94) 3.628000e+20 0.000 42.049
408. CO2*(15) + CH2O*(19) ⇔ H*(10) + C2HO3X(95) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+6.3+9.2+10.7
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(151.816,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 150.7 to 151.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 36.01
S298 (cal/mol*K) = -18.78
G298 (kcal/mol) = 41.61
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 150.7 to 151.8 kJ/mol to match endothermicity of reaction. CO2*(15)+CH2O*(19)=H*(10)+C2HO3X(95) 2.278927e+14 1.299 36.285
410. CO2*(15) + CH2O*(19) ⇔ H*(10) + C2HO3X(96) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+6.8+9.5+10.9
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 12.96
S298 (cal/mol*K) = -15.43
G298 (kcal/mol) = 17.56
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH2O*(19)=H*(10)+C2HO3X(96) 2.278927e+14 1.299 34.069
411. CO2*(15) + CH3O*(20) ⇔ X(1) + SX(101) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+15.8+16.7+17.1
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(48.2427,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 7.28
S298 (cal/mol*K) = -4.10
G298 (kcal/mol) = 8.51
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(20), SX(101); CO2*(15), SX(101); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3O*(20)=X(1)+SX(101) 2.325841e+22 0.000 11.530
412. CO2*(15) + CH3O*(20) ⇔ X(1) + SX(102) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+7.5+10.7+12.3
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(188.317,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 41.51
S298 (cal/mol*K) = -3.02
G298 (kcal/mol) = 42.41
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(20), SX(102); CO2*(15), SX(102); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3O*(20)=X(1)+SX(102) 7.849146e+22 -0.517 45.009
413. CO2*(15) + CH3O*(20) ⇔ O*(11) + SX(202) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.0+13.8+14.7+15.2
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(53.1054,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 51.0 to 53.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 12.19
S298 (cal/mol*K) = -7.58
G298 (kcal/mol) = 14.44
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 51.0 to 53.1 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3O*(20)=O*(11)+SX(202) 3.628000e+20 0.000 12.693
414. CO2*(15) + CH3O*(20) ⇔ O*(11) + SX(58) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+13.7+14.6+15.1
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(55.702,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 53.0 to 55.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 12.68
S298 (cal/mol*K) = -3.65
G298 (kcal/mol) = 13.76
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 53.0 to 55.7 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3O*(20)=O*(11)+SX(58) 3.628000e+20 0.000 13.313
415. CO2*(15) + CH3O2*(21) ⇔ X(1) + SX(103) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+15.8+16.7+17.1
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(48.2427,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -0.72
S298 (cal/mol*K) = -12.44
G298 (kcal/mol) = 2.98
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(21), SX(103); CO2*(15), SX(103); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3O2*(21)=X(1)+SX(103) 2.325841e+22 0.000 11.530
416. CO2*(15) + CH3O2*(21) ⇔ X(1) + SX(104) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+7.5+10.7+12.3
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(188.317,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 33.50
S298 (cal/mol*K) = -11.36
G298 (kcal/mol) = 36.88
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(21), SX(104); CO2*(15), SX(104); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3O2*(21)=X(1)+SX(104) 7.849146e+22 -0.517 45.009
417. CO2*(15) + CH3O2*(21) ⇔ O*(11) + SX(203) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+13.9+14.8+15.2
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(51.1632,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 47.8 to 51.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 11.42
S298 (cal/mol*K) = -12.31
G298 (kcal/mol) = 15.09
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 47.8 to 51.2 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3O2*(21)=O*(11)+SX(203) 3.628000e+20 0.000 12.228
418. CO2*(15) + CH3O2*(21) ⇔ O*(11) + SX(200) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 4.11
S298 (cal/mol*K) = -14.75
G298 (kcal/mol) = 8.51
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH3O2*(21)=O*(11)+SX(200) 3.628000e+20 0.000 9.685
419. CO2*(15) + CH3OH*(22) ⇔ OH*(12) + SX(202) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-C-3R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 29.38
S298 (cal/mol*K) = -14.21
G298 (kcal/mol) = 33.62
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-C-3R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(22)=OH*(12)+SX(202) 1.139463e+14 1.299 34.069
421. CO2*(15) + CH3OH*(22) ⇔ CHO3X(93) + CH3X(55) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-OH] Euclidian distance = 4.242640687119285 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 12.40
S298 (cal/mol*K) = -11.54
G298 (kcal/mol) = 15.84
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-OH] ! Euclidian distance = 4.242640687119285 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(22)=CHO3X(93)+CH3X(55) 1.139463e+14 1.299 34.069
423. CO2*(15) + CH3OH*(22) ⇔ H*(10) + SX(203) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+7.0+9.7+11.1
SurfaceArrhenius(A=(3.41839e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 22.07
S298 (cal/mol*K) = -12.32
G298 (kcal/mol) = 25.74
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(22)=H*(10)+SX(203) 3.418390e+14 1.299 34.069
424. CO2*(15) + CH3OH*(22) ⇔ H*(10) + SX(101) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 21.71
S298 (cal/mol*K) = -15.14
G298 (kcal/mol) = 26.23
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(22)=H*(10)+SX(101) 1.139463e+14 1.299 34.069
425. CO2*(15) + CH3OH*(22) ⇔ OH*(12) + SX(58) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;O-R] for rate rule [CO2;O-C-3R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 29.87
S298 (cal/mol*K) = -10.28
G298 (kcal/mol) = 32.94
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [CO2;O-R] for rate rule [CO2;O-C-3R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(22)=OH*(12)+SX(58) 1.139463e+14 1.299 34.069
427. CO2*(15) + CH3OH*(22) ⇔ CHO3X(94) + CH3X(55) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.8-1.8+3.7+6.5
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(300.642,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-OH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 71.86
S298 (cal/mol*K) = -9.55
G298 (kcal/mol) = 74.70
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-OH] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(22)=CHO3X(94)+CH3X(55) 1.139463e+14 1.299 71.855
429. CO2*(15) + CH3OH*(22) ⇔ H*(10) + SX(200) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+7.0+9.7+11.1
SurfaceArrhenius(A=(3.41839e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 14.77
S298 (cal/mol*K) = -14.76
G298 (kcal/mol) = 19.17
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(22)=H*(10)+SX(200) 3.418390e+14 1.299 34.069
430. CO2*(15) + CH3OH*(22) ⇔ H*(10) + SX(102) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.1+1.6+6.0+8.2
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(235.763,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 234.0 to 235.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 55.94
S298 (cal/mol*K) = -14.07
G298 (kcal/mol) = 60.13
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 234.0 to 235.8 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3OH*(22)=H*(10)+SX(102) 1.139463e+14 1.299 56.349
431. X(1) + X(1) + S(204) ⇔ HCO*(16) + HCO*(16) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -56.33
S298 (cal/mol*K) = -30.96
G298 (kcal/mol) = -47.11
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(204), HCO*(16); S(204), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(204)=HCO*(16)+HCO*(16) 1.600e-02 0.000 0.000 STICK
432. HCO*(16) + HCO*(16) ⇔ X(1) + SX(205) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.7+0.6+6.0+8.7
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(311.912,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 74.55
S298 (cal/mol*K) = -3.89
G298 (kcal/mol) = 75.71
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(205); HCO*(16), SX(205); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+HCO*(16)=X(1)+SX(205) 7.620000e+20 0.000 74.549
433. X(1) + X(1) + C2H2O3(67) ⇔ HCO*(16) + HCOO*(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -6.51
S298 (cal/mol*K) = -33.17
G298 (kcal/mol) = 3.37
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O3(67), HCO*(16); C2H2O3(67), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H2O3(67)=HCO*(16)+HCOO*(17) 1.600e-02 0.000 0.000 STICK
434. HCO*(16) + HCOO*(17) ⇔ X(1) + SX(206) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.3+4.8+8.8+10.8
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(231.264,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 226.3 to 231.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 54.08
S298 (cal/mol*K) = -10.81
G298 (kcal/mol) = 57.31
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(206); HCO*(16), SX(206); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 226.3 to 231.3 kJ/mol to match endothermicity of reaction. HCO*(16)+HCOO*(17)=X(1)+SX(206) 7.620000e+20 0.000 55.274
435. X(1) + X(1) + S(207) ⇔ HCO*(16) + COOH*(18) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -27.64
S298 (cal/mol*K) = -28.62
G298 (kcal/mol) = -19.11
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(207), COOH*(18); S(207), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(207)=HCO*(16)+COOH*(18) 1.600e-02 0.000 0.000 STICK
436. HCO*(16) + COOH*(18) ⇔ X(1) + SX(208) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.3+5.8+9.5+11.3
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(212.269,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 211.5 to 212.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 50.54
S298 (cal/mol*K) = -9.12
G298 (kcal/mol) = 53.26
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(208); HCO*(16), SX(208); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 211.5 to 212.3 kJ/mol to match endothermicity of reaction. HCO*(16)+COOH*(18)=X(1)+SX(208) 7.620000e+20 0.000 50.734
437. HCO*(16) + COOH*(18) ⇔ X(1) + SX(209) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+9.5+11.9+13.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(142.229,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 138.6 to 142.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 33.13
S298 (cal/mol*K) = -13.95
G298 (kcal/mol) = 37.29
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(209); COOH*(18), SX(209); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 138.6 to 142.2 kJ/mol to match endothermicity of reaction. HCO*(16)+COOH*(18)=X(1)+SX(209) 7.620000e+20 0.000 33.994
438. HCO*(16) + CH2O*(19) ⇔ X(1) + SX(122) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.9+6.8+10.7+12.6
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(224.324,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 224.3 to 224.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 53.60
S298 (cal/mol*K) = -20.09
G298 (kcal/mol) = 59.59
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(122); CH2O*(19), SX(122); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 224.3 to 224.3 kJ/mol to match endothermicity of reaction. HCO*(16)+CH2O*(19)=X(1)+SX(122) 3.061600e+22 0.000 53.615
442. HCO*(16) + CH3O*(20) ⇔ X(1) + SX(210) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.4-2.2+4.1+7.3
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(365.976,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 365.2 to 366.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 87.27
S298 (cal/mol*K) = -3.04
G298 (kcal/mol) = 88.18
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(20), SX(210); HCO*(16), SX(210); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 365.2 to 366.0 kJ/mol to match endothermicity of reaction. HCO*(16)+CH3O*(20)=X(1)+SX(210) 7.620000e+20 0.000 87.470
443. X(1) + X(1) + C2H4O3(85) ⇔ HCO*(16) + CH3O2*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(2.59926,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 2.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 1.62
S298 (cal/mol*K) = -27.42
G298 (kcal/mol) = 9.79
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O3(85), HCO*(16); C2H4O3(85), CH3O2*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 2.6 kJ/mol to match endothermicity of reaction. X(1)+X(1)+C2H4O3(85)=HCO*(16)+CH3O2*(21) 8.000e-03 0.000 0.621 STICK
444. HCO*(16) + CH3O2*(21) ⇔ X(1) + SX(211) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.1-0.1+5.6+8.4
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(324.848,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 322.6 to 324.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 77.10
S298 (cal/mol*K) = -10.12
G298 (kcal/mol) = 80.12
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(21), SX(211); HCO*(16), SX(211); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 322.6 to 324.8 kJ/mol to match endothermicity of reaction. HCO*(16)+CH3O2*(21)=X(1)+SX(211) 7.620000e+20 0.000 77.640
445. X(1) + X(1) + C2H2O4(83) ⇔ HCOO*(17) + HCOO*(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(62.3015,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 62.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.24
S298 (cal/mol*K) = -22.99
G298 (kcal/mol) = 24.09
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O4(83), HCOO*(17); C2H2O4(83), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 62.3 kJ/mol to match endothermicity of reaction. X(1)+X(1)+C2H2O4(83)=HCOO*(17)+HCOO*(17) 1.600e-02 0.000 14.890 STICK
446. X(1) + X(1) + C2H2O4(84) ⇔ COOH*(18) + HCOO*(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(69.0149,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 69.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.79
S298 (cal/mol*K) = -29.55
G298 (kcal/mol) = 26.60
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O4(84), COOH*(18); C2H2O4(84), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 69.0 kJ/mol to match endothermicity of reaction. X(1)+X(1)+C2H2O4(84)=COOH*(18)+HCOO*(17) 8.000e-03 0.000 16.495 STICK
447. COOH*(18) + HCOO*(17) ⇔ X(1) + SX(212) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.5+7.7+10.7+12.3
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(176.11,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 169.6 to 176.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 40.54
S298 (cal/mol*K) = -17.69
G298 (kcal/mol) = 45.81
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(212); COOH*(18), SX(212); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 169.6 to 176.1 kJ/mol to match endothermicity of reaction. COOH*(18)+HCOO*(17)=X(1)+SX(212) 7.620000e+20 0.000 42.091
448. HCOO*(17) + CH2O*(19) ⇔ X(1) + SX(123) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.0+17.7+17.9+18.0
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(12.5431,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -7.40
S298 (cal/mol*K) = -18.93
G298 (kcal/mol) = -1.76
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(123); CH2O*(19), SX(123); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW HCOO*(17)+CH2O*(19)=X(1)+SX(123) 2.176000e+22 0.000 2.998
449. HCOO*(17) + CH2O*(19) ⇔ X(1) + SX(124) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.0+16.5+17.3
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(85.8631,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 80.0 to 85.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.11
S298 (cal/mol*K) = -18.08
G298 (kcal/mol) = 24.50
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(124); CH2O*(19), SX(124); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 80.0 to 85.9 kJ/mol to match endothermicity of reaction. HCOO*(17)+CH2O*(19)=X(1)+SX(124) 3.234000e+23 0.000 20.522
450. HCOO*(17) + CH2O*(19) ⇔ O*(11) + SX(122) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+9.2+11.6+12.7
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(134.425,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 132.3 to 134.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.62
S298 (cal/mol*K) = -27.21
G298 (kcal/mol) = 39.73
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 132.3 to 134.4 kJ/mol to match endothermicity of reaction. HCOO*(17)+CH2O*(19)=O*(11)+SX(122) 1.814000e+20 0.000 32.128
452. X(1) + X(1) + S(115) ⇔ HCOO*(17) + CH3O*(20) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -13.78
S298 (cal/mol*K) = -32.02
G298 (kcal/mol) = -4.24
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(115), CH3O*(20); S(115), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(115)=HCOO*(17)+CH3O*(20) 1.600e-02 0.000 0.000 STICK
453. X(1) + X(1) + S(136) ⇔ HCOO*(17) + CH3O2*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -5.78
S298 (cal/mol*K) = -23.68
G298 (kcal/mol) = 1.28
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(136), CH3O2*(21); S(136), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(136)=HCOO*(17)+CH3O2*(21) 1.600e-02 0.000 0.000 STICK
454. X(1) + X(1) + S(213) ⇔ COOH*(18) + COOH*(18) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(4.78783,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 4.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 1.87
S298 (cal/mol*K) = -22.31
G298 (kcal/mol) = 8.52
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(213), COOH*(18); S(213), COOH*(18); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 4.8 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(213)=COOH*(18)+COOH*(18) 1.600e-02 0.000 1.144 STICK
455. COOH*(18) + COOH*(18) ⇔ X(1) + SX(214) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+12.3+13.8+14.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(87.8017,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 8.83
S298 (cal/mol*K) = -18.95
G298 (kcal/mol) = 14.48
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(214); COOH*(18), SX(214); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta COOH*(18)+COOH*(18)=X(1)+SX(214) 7.620000e+20 0.000 20.985
456. COOH*(18) + CH2O*(19) ⇔ X(1) + SX(125) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+12.9+14.8+15.7
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(106.128,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 104.6 to 106.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.00
S298 (cal/mol*K) = -22.43
G298 (kcal/mol) = 31.68
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(125); CH2O*(19), SX(125); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 104.6 to 106.1 kJ/mol to match endothermicity of reaction. COOH*(18)+CH2O*(19)=X(1)+SX(125) 3.061600e+22 0.000 25.365
457. COOH*(18) + CH2O*(19) ⇔ X(1) + SX(126) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -13.20
S298 (cal/mol*K) = -26.27
G298 (kcal/mol) = -5.38
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(126); CH2O*(19), SX(126); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW COOH*(18)+CH2O*(19)=X(1)+SX(126) 3.234000e+23 0.000 18.910
459. COOH*(18) + CH2O*(19) ⇔ CO*(14) + CH3O2X(48) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+9.4+11.7+12.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(131.664,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 131.5 to 131.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.44
S298 (cal/mol*K) = -21.53
G298 (kcal/mol) = 37.86
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 131.5 to 131.7 kJ/mol to match endothermicity of reaction. COOH*(18)+CH2O*(19)=CO*(14)+CH3O2X(48) 1.814000e+20 0.000 31.469
460. X(1) + X(1) + S(215) ⇔ COOH*(18) + CH3O*(20) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(71.5666,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 71.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.92
S298 (cal/mol*K) = -30.75
G298 (kcal/mol) = 27.08
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(215), COOH*(18); S(215), CH3O*(20); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 71.6 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(215)=COOH*(18)+CH3O*(20) 8.000e-03 0.000 17.105 STICK
461. COOH*(18) + CH3O*(20) ⇔ X(1) + SX(216) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.6+1.1+6.4+9.0
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(301.307,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 299.4 to 301.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 71.56
S298 (cal/mol*K) = -8.66
G298 (kcal/mol) = 74.14
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(20), SX(216); COOH*(18), SX(216); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 299.4 to 301.3 kJ/mol to match endothermicity of reaction. COOH*(18)+CH3O*(20)=X(1)+SX(216) 7.620000e+20 0.000 72.014
462. X(1) + X(1) + S(217) ⇔ COOH*(18) + CH3O2*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(103.18,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 103.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.93
S298 (cal/mol*K) = -22.42
G298 (kcal/mol) = 32.61
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(217), COOH*(18); S(217), CH3O2*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 103.2 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(217)=COOH*(18)+CH3O2*(21) 8.000e-03 0.000 24.661 STICK
463. COOH*(18) + CH3O2*(21) ⇔ X(1) + SX(218) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.3+2.8+7.5+9.8
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(269.693,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 265.9 to 269.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 63.56
S298 (cal/mol*K) = -17.00
G298 (kcal/mol) = 68.62
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(21), SX(218); COOH*(18), SX(218); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 265.9 to 269.7 kJ/mol to match endothermicity of reaction. COOH*(18)+CH3O2*(21)=X(1)+SX(218) 7.620000e+20 0.000 64.458
465. CH2O*(19) + CH2O*(19) ⇔ H*(10) + SX(122) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 32.32
S298 (cal/mol*K) = -35.02
G298 (kcal/mol) = 42.76
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH2O*(19)=H*(10)+SX(122) 1.139463e+14 1.299 34.069
468. CH2O*(19) + CH3O*(20) ⇔ X(1) + SX(127) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.2+16.8+17.3+17.5
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(7.25521,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 47 CH3O_5* + CH2O* <=> H2COOCH3* + X_5 in Surface_Addition_Single_vdW/training This reaction matched rate rule [O=C;O*] family: Surface_Addition_Single_vdW metal: None Ea raised from 12.5 to 30.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 6.83
S298 (cal/mol*K) = -8.72
G298 (kcal/mol) = 9.43
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(20), SX(127); CH2O*(19), SX(127); ! Matched reaction 47 CH3O_5* + CH2O* <=> H2COOCH3* + X_5 in Surface_Addition_Single_vdW/training ! This reaction matched rate rule [O=C;O*] ! family: Surface_Addition_Single_vdW ! metal: None ! Ea raised from 12.5 to 30.4 kJ/mol to match endothermicity of reaction. CH2O*(19)+CH3O*(20)=X(1)+SX(127) 2.176000e+22 0.000 7.255
469. CH2O*(19) + CH3O*(20) ⇔ X(1) + SX(128) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.5+8.0+11.8+13.7
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(220.578,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 218.8 to 220.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 52.30
S298 (cal/mol*K) = -10.31
G298 (kcal/mol) = 55.37
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(20), SX(128); CH2O*(19), SX(128); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 218.8 to 220.6 kJ/mol to match endothermicity of reaction. CH2O*(19)+CH3O*(20)=X(1)+SX(128) 3.234000e+23 0.000 52.720
470. CH2O*(19) + CH3O*(20) ⇔ O*(11) + SX(219) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+12.0+13.4+14.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(82.2602,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 19.66
S298 (cal/mol*K) = -19.42
G298 (kcal/mol) = 25.45
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+CH3O*(20)=O*(11)+SX(219) 1.814000e+20 0.000 19.661
471. CH2O*(19) + CH3O*(20) ⇔ O*(11) + SX(220) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -0.57
S298 (cal/mol*K) = -19.44
G298 (kcal/mol) = 5.23
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+CH3O*(20)=O*(11)+SX(220) 1.814000e+20 0.000 9.685
472. CH2O*(19) + CH3O2*(21) ⇔ X(1) + SX(129) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.0+17.7+17.9+18.0
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(12.5431,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -1.34
S298 (cal/mol*K) = -19.36
G298 (kcal/mol) = 4.43
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(21), SX(129); CH2O*(19), SX(129); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW CH2O*(19)+CH3O2*(21)=X(1)+SX(129) 2.176000e+22 0.000 2.998
473. CH2O*(19) + CH3O2*(21) ⇔ X(1) + SX(130) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+10.1+13.3+14.8
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(179.446,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 176.3 to 179.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 42.13
S298 (cal/mol*K) = -17.39
G298 (kcal/mol) = 47.31
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(21), SX(130); CH2O*(19), SX(130); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 176.3 to 179.4 kJ/mol to match endothermicity of reaction. CH2O*(19)+CH3O2*(21)=X(1)+SX(130) 3.234000e+23 0.000 42.889
474. CH2O*(19) + CH3O2*(21) ⇔ O*(11) + SX(221) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+11.7+13.2+14.0
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(87.0835,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 20.81
S298 (cal/mol*K) = -29.18
G298 (kcal/mol) = 29.51
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+CH3O2*(21)=O*(11)+SX(221) 1.814000e+20 0.000 20.813
476. CH2O*(19) + CH3OH*(22) ⇔ OH*(12) + SX(219) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+5.6+8.5+10.0
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(154.219,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 36.86
S298 (cal/mol*K) = -26.05
G298 (kcal/mol) = 44.62
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH3OH*(22)=OH*(12)+SX(219) 5.697317e+13 1.299 36.859
480. CH2O*(19) + CH3OH*(22) ⇔ H*(10) + SX(221) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+6.7+9.4+10.8
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 31.47
S298 (cal/mol*K) = -29.19
G298 (kcal/mol) = 40.16
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH3OH*(22)=H*(10)+SX(221) 1.709195e+14 1.299 34.069
481. CH2O*(19) + CH3OH*(22) ⇔ H*(10) + SX(127) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 21.26
S298 (cal/mol*K) = -19.76
G298 (kcal/mol) = 27.15
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH3OH*(22)=H*(10)+SX(127) 5.697317e+13 1.299 34.069
482. CH2O*(19) + CH3OH*(22) ⇔ OH*(12) + SX(220) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C-3R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 16.63
S298 (cal/mol*K) = -26.07
G298 (kcal/mol) = 24.40
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C-3R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH3OH*(22)=OH*(12)+SX(220) 5.697317e+13 1.299 34.069
484. CH2O*(19) + CH3OH*(22) ⇔ CH3X(55) + CH3O2X(48) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.5+0.3+5.0+7.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(256.259,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 61.25
S298 (cal/mol*K) = -17.72
G298 (kcal/mol) = 66.53
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH3OH*(22)=CH3X(55)+CH3O2X(48) 5.697317e+13 1.299 61.247
487. CH2O*(19) + CH3OH*(22) ⇔ H*(10) + SX(128) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.9-0.9+4.2+6.7
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(279.297,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW Ea raised from 279.2 to 279.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 66.73
S298 (cal/mol*K) = -21.35
G298 (kcal/mol) = 73.09
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 279.2 to 279.3 kJ/mol to match endothermicity of reaction. CH2O*(19)+CH3OH*(22)=H*(10)+SX(128) 5.697317e+13 1.299 66.754
488. X(1) + X(1) + S(223) ⇔ CH3O*(20) + CH3O*(20) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -46.97
S298 (cal/mol*K) = -39.79
G298 (kcal/mol) = -35.12
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(223), CH3O*(20); S(223), CH3O*(20); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(223)=CH3O*(20)+CH3O*(20) 1.600e-02 0.000 0.000 STICK
489. X(1) + X(1) + COOCO(224) ⇔ CH3O*(20) + CH3O2*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -36.80
S298 (cal/mol*K) = -32.71
G298 (kcal/mol) = -27.06
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: COOCO(224), CH3O2*(21); COOCO(224), CH3O*(20); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+COOCO(224)=CH3O*(20)+CH3O2*(21) 1.600e-02 0.000 0.000 STICK
490. X(1) + X(1) + S(225) ⇔ CH3O2*(21) + CH3O2*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -28.80
S298 (cal/mol*K) = -24.37
G298 (kcal/mol) = -21.53
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(225), CH3O2*(21); S(225), CH3O2*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(225)=CH3O2*(21)+CH3O2*(21) 1.600e-02 0.000 0.000 STICK
492. X(1) + CO2X(51) ⇔ O*(11) + COX2(226) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -52.7-17.9-6.3-0.5
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(666.168,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 159.22
S298 (cal/mol*K) = 20.85
G298 (kcal/mol) = 153.01
! Template reaction: Surface_Dissociation ! Flux pairs: CO2X(51), O*(11); CO2X(51), COX2(226); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CO2X(51)=O*(11)+COX2(226) 8.733000e+20 0.000 159.218
493. X(1) + CO2X(51) ⇔ O(T)X(227) + CO*(14) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.5+1.0+7.1+10.2
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(354.604,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 84.75
S298 (cal/mol*K) = 8.67
G298 (kcal/mol) = 82.17
! Template reaction: Surface_Dissociation ! Flux pairs: CO2X(51), CO*(14); CO2X(51), O(T)X(227); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CO2X(51)=O(T)X(227)+CO*(14) 1.460000e+24 -0.213 84.752
494. X(1) + CO2X(51) ⇔ CO2X3(228) Surface_DoubleBond_to_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) -79.0-30.8-14.7-6.6
SurfaceArrhenius(A=(4.27e+15,'m^2/(mol*s)'), n=0.549, Ea=(919.801,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_DoubleBond_to_Bidentate""")
H298 (kcal/mol) = 219.84
S298 (cal/mol*K) = 10.92
G298 (kcal/mol) = 216.58
! Template reaction: Surface_DoubleBond_to_Bidentate ! Flux pairs: X(1), CO2X3(228); CO2X(51), CO2X3(228); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_DoubleBond_to_Bidentate X(1)+CO2X(51)=CO2X3(228) 4.270000e+19 0.549 219.838
495. CO2(4) + CO2X(51) ⇔ SX(229) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(580.808,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 580.0 to 580.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 138.62
S298 (cal/mol*K) = -7.87
G298 (kcal/mol) = 140.96
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(229); CO2X(51), SX(229); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 580.0 to 580.8 kJ/mol to match endothermicity of reaction. CO2(4)+CO2X(51)=SX(229) 1.000e-01 0.000 138.816 STICK
496. CO2(4) + CO2X(51) ⇔ SX(230) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(489.557,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 486.7 to 489.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 116.33
S298 (cal/mol*K) = -5.60
G298 (kcal/mol) = 117.99
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(230); CO2X(51), SX(230); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 486.7 to 489.6 kJ/mol to match endothermicity of reaction. CO2(4)+CO2X(51)=SX(230) 1.000e-01 0.000 117.007 STICK DUPLICATE
497. CO2(4) + CO2X(51) ⇔ SX(230) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(489.557,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 486.7 to 489.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 116.33
S298 (cal/mol*K) = -5.60
G298 (kcal/mol) = 117.99
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(230); CO2X(51), SX(230); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 486.7 to 489.6 kJ/mol to match endothermicity of reaction. CO2(4)+CO2X(51)=SX(230) 1.000e-01 0.000 117.007 STICK DUPLICATE
498. CO2(4) + CO2X(51) ⇔ SX(231) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(532.002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 527.9 to 532.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 126.17
S298 (cal/mol*K) = -13.49
G298 (kcal/mol) = 130.19
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(231); CO2X(51), SX(231); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 527.9 to 532.0 kJ/mol to match endothermicity of reaction. CO2(4)+CO2X(51)=SX(231) 1.000e-01 0.000 127.152 STICK
499. CO2X(51) + CH2O(6) ⇔ SX(232) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(455.439,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 452.4 to 455.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 108.13
S298 (cal/mol*K) = -19.99
G298 (kcal/mol) = 114.09
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(232); CO2X(51), SX(232); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 452.4 to 455.4 kJ/mol to match endothermicity of reaction. CO2X(51)+CH2O(6)=SX(232) 5.000e-02 0.000 108.853 STICK
500. CO2X(51) + CH2O(6) ⇔ SX(233) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(350.684,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 345.4 to 350.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 82.55
S298 (cal/mol*K) = -16.15
G298 (kcal/mol) = 87.36
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(233); CO2X(51), SX(233); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 345.4 to 350.7 kJ/mol to match endothermicity of reaction. CO2X(51)+CH2O(6)=SX(233) 5.000e-02 0.000 83.815 STICK
501. CO2X(51) + CH2O(6) ⇔ SX(234) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(314.355,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 310.6 to 314.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 74.23
S298 (cal/mol*K) = -23.31
G298 (kcal/mol) = 81.18
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(234); CO2X(51), SX(234); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 310.6 to 314.4 kJ/mol to match endothermicity of reaction. CO2X(51)+CH2O(6)=SX(234) 5.000e-02 0.000 75.133 STICK
502. CO2X(51) + CH2O(6) ⇔ SX(235) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(488.949,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 484.7 to 488.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 115.84
S298 (cal/mol*K) = -16.46
G298 (kcal/mol) = 120.75
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(235); CO2X(51), SX(235); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 484.7 to 488.9 kJ/mol to match endothermicity of reaction. CO2X(51)+CH2O(6)=SX(235) 5.000e-02 0.000 116.862 STICK
503. CO2X(51) + HCOOH(7) ⇔ SX(236) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(451.348,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 448.6 to 451.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 107.22
S298 (cal/mol*K) = -8.86
G298 (kcal/mol) = 109.86
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(236); CO2X(51), SX(236); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 448.6 to 451.3 kJ/mol to match endothermicity of reaction. CO2X(51)+HCOOH(7)=SX(236) 5.000e-02 0.000 107.875 STICK
504. CO2X(51) + HCOOH(7) ⇔ SX(237) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(430.427,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 427.3 to 430.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 102.12
S298 (cal/mol*K) = -8.47
G298 (kcal/mol) = 104.64
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(237); CO2X(51), SX(237); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 427.3 to 430.4 kJ/mol to match endothermicity of reaction. CO2X(51)+HCOOH(7)=SX(237) 5.000e-02 0.000 102.874 STICK
505. CO2X(51) + HCOOH(7) ⇔ SX(238) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(391.63,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 388.7 to 391.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 92.90
S298 (cal/mol*K) = -13.23
G298 (kcal/mol) = 96.84
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(238); CO2X(51), SX(238); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 388.7 to 391.6 kJ/mol to match endothermicity of reaction. CO2X(51)+HCOOH(7)=SX(238) 5.000e-02 0.000 93.602 STICK
506. CO2X(51) + HCOOH(7) ⇔ SX(239) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(561.823,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 560.2 to 561.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 133.90
S298 (cal/mol*K) = -13.31
G298 (kcal/mol) = 137.87
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(239); CO2X(51), SX(239); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 560.2 to 561.8 kJ/mol to match endothermicity of reaction. CO2X(51)+HCOOH(7)=SX(239) 5.000e-02 0.000 134.279 STICK
507. CO2X(51) + HCOOCH3(9) ⇔ SX(240) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(454.357,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 452.0 to 454.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 108.03
S298 (cal/mol*K) = -10.85
G298 (kcal/mol) = 111.26
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(240); CO2X(51), SX(240); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 452.0 to 454.4 kJ/mol to match endothermicity of reaction. CO2X(51)+HCOOCH3(9)=SX(240) 5.000e-02 0.000 108.594 STICK
508. CO2X(51) + HCOOCH3(9) ⇔ SX(241) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(433.437,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 430.7 to 433.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 102.93
S298 (cal/mol*K) = -10.46
G298 (kcal/mol) = 106.05
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(241); CO2X(51), SX(241); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 430.7 to 433.4 kJ/mol to match endothermicity of reaction. CO2X(51)+HCOOCH3(9)=SX(241) 5.000e-02 0.000 103.594 STICK
509. CO2X(51) + HCOOCH3(9) ⇔ SX(242) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(394.639,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 392.1 to 394.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 93.71
S298 (cal/mol*K) = -15.22
G298 (kcal/mol) = 98.25
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(242); CO2X(51), SX(242); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 392.1 to 394.6 kJ/mol to match endothermicity of reaction. CO2X(51)+HCOOCH3(9)=SX(242) 5.000e-02 0.000 94.321 STICK
510. CO2X(51) + HCOOCH3(9) ⇔ SX(243) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(564.833,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 563.6 to 564.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 134.71
S298 (cal/mol*K) = -15.30
G298 (kcal/mol) = 139.27
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(243); CO2X(51), SX(243); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 563.6 to 564.8 kJ/mol to match endothermicity of reaction. CO2X(51)+HCOOCH3(9)=SX(243) 5.000e-02 0.000 134.998 STICK
512. O2X2(179) + CO*(14) ⇔ O*(11) + CO2X(51) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -66.52
S298 (cal/mol*K) = -9.34
G298 (kcal/mol) = -63.74
! Template reaction: Surface_Abstraction ! Flux pairs: O2X2(179), CO2X(51); CO*(14), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2X2(179)+CO*(14)=O*(11)+CO2X(51) 2.780000e+21 0.101 4.541
513. X(1) + CO3X2(244) ⇔ O*(11) + CO2X(51) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.5+14.9+15.7+16.1
SurfaceArrhenius(A=(1.7466e+17,'m^2/(mol*s)'), n=0, Ea=(45.3481,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -114.53
S298 (cal/mol*K) = -22.16
G298 (kcal/mol) = -107.92
! Template reaction: Surface_Dissociation ! Flux pairs: CO3X2(244), CO2X(51); CO3X2(244), O*(11); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+CO3X2(244)=O*(11)+CO2X(51) 1.746600e+21 0.000 10.838
514. X(1) + CO3X2(245) ⇔ O*(11) + CO2X(51) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+12.0+13.8+14.7
SurfaceArrhenius(A=(2.55105e+17,'m^2/(mol*s)'), n=0, Ea=(103.722,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -147.95
S298 (cal/mol*K) = -25.85
G298 (kcal/mol) = -140.25
! Template reaction: Surface_Dissociation ! Flux pairs: CO3X2(245), CO2X(51); CO3X2(245), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CO3X2(245)=O*(11)+CO2X(51) 2.551045e+21 0.000 24.790
515. OH*(12) + CO2X(51) ⇔ X(1) + SX(246) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.9-7.0+1.0+4.9
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(457.029,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 109.23
S298 (cal/mol*K) = 6.37
G298 (kcal/mol) = 107.33
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), SX(246); CO2X(51), SX(246); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta OH*(12)+CO2X(51)=X(1)+SX(246) 7.620000e+20 0.000 109.233
516. O*(11) + SX(191) ⇔ CO*(14) + CO2X(51) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.8+17.8+17.8+17.8
SurfaceArrhenius(A=(6.596e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -156.68
S298 (cal/mol*K) = -38.13
G298 (kcal/mol) = -145.31
! Template reaction: Surface_Abstraction ! Flux pairs: SX(191), CO2X(51); O*(11), CO*(14); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O*(11)+SX(191)=CO*(14)+CO2X(51) 6.596000e+21 0.000 0.000
517. X(1) + SX(247) ⇔ CO*(14) + CO2X(51) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -134.00
S298 (cal/mol*K) = -14.55
G298 (kcal/mol) = -129.67
! Template reaction: Surface_Dissociation ! Flux pairs: SX(247), CO2X(51); SX(247), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(247)=CO*(14)+CO2X(51) 7.359755e+22 -0.106 6.489
518. X(1) + SX(248) ⇔ CO*(14) + CO2X(51) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.2+17.0+17.9+18.3
SurfaceArrhenius(A=(2.92e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -134.87
S298 (cal/mol*K) = -28.07
G298 (kcal/mol) = -126.50
! Template reaction: Surface_Dissociation ! Flux pairs: SX(248), CO2X(51); SX(248), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+SX(248)=CO*(14)+CO2X(51) 2.920000e+24 -0.213 12.978
519. CO*(14) + CO2X(51) ⇔ X(1) + SX(249) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -92.9-37.7-19.2-10.0
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(1057.5,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 252.75
S298 (cal/mol*K) = 0.07
G298 (kcal/mol) = 252.73
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO2X(51), SX(249); CO*(14), SX(249); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+CO2X(51)=X(1)+SX(249) 3.799000e+21 0.000 252.748
520. CO*(14) + CO2X(51) ⇔ X(1) + SX(250) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -47.7-15.1-4.2+1.2
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(625.358,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 623.7 to 625.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 149.08
S298 (cal/mol*K) = 25.77
G298 (kcal/mol) = 141.39
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO2X(51), SX(250); CO*(14), SX(250); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 623.7 to 625.4 kJ/mol to match endothermicity of reaction. CO*(14)+CO2X(51)=X(1)+SX(250) 3.799000e+21 0.000 149.464
521. CO2*(15) + CO2X(51) ⇔ X(1) + SX(229) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -39.8-10.9-1.2+3.6
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(554.366,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 552.9 to 554.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 132.15
S298 (cal/mol*K) = 14.66
G298 (kcal/mol) = 127.78
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2X(51), SX(229); CO2*(15), SX(229); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 552.9 to 554.4 kJ/mol to match endothermicity of reaction. CO2*(15)+CO2X(51)=X(1)+SX(229) 1.243000e+22 0.000 132.497
522. CO2*(15) + CO2X(51) ⇔ X(1) + SX(230) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.0-5.8+2.2+6.3
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(463.115,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 459.6 to 463.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 109.86
S298 (cal/mol*K) = 16.93
G298 (kcal/mol) = 104.81
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2X(51), SX(230); CO2*(15), SX(230); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 459.6 to 463.1 kJ/mol to match endothermicity of reaction. CO2*(15)+CO2X(51)=X(1)+SX(230) 2.325841e+22 0.000 110.687 DUPLICATE
523. CO2*(15) + CO2X(51) ⇔ X(1) + SX(230) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.9-6.8+1.1+5.1
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(463.115,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 459.6 to 463.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 109.86
S298 (cal/mol*K) = 16.93
G298 (kcal/mol) = 104.81
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2X(51), SX(230); CO2*(15), SX(230); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 459.6 to 463.1 kJ/mol to match endothermicity of reaction. CO2*(15)+CO2X(51)=X(1)+SX(230) 7.849146e+22 -0.517 110.687 DUPLICATE
524. CO2*(15) + CO2X(51) ⇔ X(1) + SX(231) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.3-9.1-0.4+4.0
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(505.56,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 500.8 to 505.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 119.70
S298 (cal/mol*K) = 9.04
G298 (kcal/mol) = 117.01
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2X(51), SX(231); CO2*(15), SX(231); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 500.8 to 505.6 kJ/mol to match endothermicity of reaction. CO2*(15)+CO2X(51)=X(1)+SX(231) 7.849146e+22 -0.517 120.832
525. CO2*(15) + CO2X(51) ⇔ O*(11) + SX(247) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.3-9.9-1.1+3.3
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(506.049,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 504.6 to 506.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 120.61
S298 (cal/mol*K) = -1.44
G298 (kcal/mol) = 121.04
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 504.6 to 506.0 kJ/mol to match endothermicity of reaction. CO2*(15)+CO2X(51)=O*(11)+SX(247) 3.628000e+20 0.000 120.949
526. CO2*(15) + CO2X(51) ⇔ CO*(14) + CO3X2(244) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.7-5.6+1.8+5.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(423.455,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 423.2 to 423.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 101.14
S298 (cal/mol*K) = 6.17
G298 (kcal/mol) = 99.30
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 423.2 to 423.5 kJ/mol to match endothermicity of reaction. CO2*(15)+CO2X(51)=CO*(14)+CO3X2(244) 3.628000e+20 0.000 101.208
527. CO2*(15) + CO2X(51) ⇔ O*(11) + SX(248) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.7-10.1-1.2+3.3
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(509.528,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 508.2 to 509.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 121.47
S298 (cal/mol*K) = 12.08
G298 (kcal/mol) = 117.87
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 508.2 to 509.5 kJ/mol to match endothermicity of reaction. CO2*(15)+CO2X(51)=O*(11)+SX(248) 3.628000e+20 0.000 121.780
528. CO2*(15) + CO2X(51) ⇔ CO*(14) + CO3X2(245) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -42.3-12.9-3.1+1.8
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(563.7,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 563.0 to 563.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 134.56
S298 (cal/mol*K) = 9.86
G298 (kcal/mol) = 131.62
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 563.0 to 563.7 kJ/mol to match endothermicity of reaction. CO2*(15)+CO2X(51)=CO*(14)+CO3X2(245) 3.628000e+20 0.000 134.728
529. CO2X(51) + HCO*(16) ⇔ X(1) + SX(251) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -49.0-16.0-5.1+0.4
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(630.25,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 629.5 to 630.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 150.46
S298 (cal/mol*K) = 13.30
G298 (kcal/mol) = 146.50
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO2X(51), SX(251); HCO*(16), SX(251); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 629.5 to 630.3 kJ/mol to match endothermicity of reaction. CO2X(51)+HCO*(16)=X(1)+SX(251) 7.620000e+20 0.000 150.633
530. CO2X(51) + HCO*(16) ⇔ X(1) + SX(252) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -54.7-18.9-7.0-1.0
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(684.977,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 683.3 to 685.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 163.31
S298 (cal/mol*K) = 10.27
G298 (kcal/mol) = 160.25
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO2X(51), SX(252); HCO*(16), SX(252); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 683.3 to 685.0 kJ/mol to match endothermicity of reaction. CO2X(51)+HCO*(16)=X(1)+SX(252) 7.620000e+20 0.000 163.713
531. CO2X(51) + HCO*(16) ⇔ X(1) + SX(253) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.2-1.2+4.9+7.9
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(345.512,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 344.5 to 345.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 82.34
S298 (cal/mol*K) = 9.71
G298 (kcal/mol) = 79.45
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(253); CO2X(51), SX(253); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 344.5 to 345.5 kJ/mol to match endothermicity of reaction. CO2X(51)+HCO*(16)=X(1)+SX(253) 7.620000e+20 0.000 82.579
532. CO2X(51) + HCOO*(17) ⇔ X(1) + SX(254) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.4+3.7+8.1+10.3
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(251.645,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 245.1 to 251.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 58.59
S298 (cal/mol*K) = -1.85
G298 (kcal/mol) = 59.14
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(254); CO2X(51), SX(254); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 245.1 to 251.6 kJ/mol to match endothermicity of reaction. CO2X(51)+HCOO*(17)=X(1)+SX(254) 7.620000e+20 0.000 60.145
533. CO2X(51) + COOH*(18) ⇔ X(1) + SX(255) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-7.1+0.9+4.9
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(459.629,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 455.0 to 459.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 108.76
S298 (cal/mol*K) = 3.48
G298 (kcal/mol) = 107.72
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO2X(51), SX(255); COOH*(18), SX(255); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 455.0 to 459.6 kJ/mol to match endothermicity of reaction. CO2X(51)+COOH*(18)=X(1)+SX(255) 7.620000e+20 0.000 109.854
534. CO2X(51) + COOH*(18) ⇔ X(1) + SX(256) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -48.9-16.0-5.0+0.4
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(629.823,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 626.6 to 629.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 149.76
S298 (cal/mol*K) = 3.40
G298 (kcal/mol) = 148.75
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO2X(51), SX(256); COOH*(18), SX(256); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 626.6 to 629.8 kJ/mol to match endothermicity of reaction. CO2X(51)+COOH*(18)=X(1)+SX(256) 7.620000e+20 0.000 150.531
535. CO2X(51) + COOH*(18) ⇔ X(1) + SX(257) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+4.1+8.4+10.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(244.932,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 242.8 to 244.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 58.04
S298 (cal/mol*K) = 4.71
G298 (kcal/mol) = 56.64
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(257); CO2X(51), SX(257); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 242.8 to 244.9 kJ/mol to match endothermicity of reaction. CO2X(51)+COOH*(18)=X(1)+SX(257) 7.620000e+20 0.000 58.540
536. CO2X(51) + CH2O*(19) ⇔ X(1) + SX(232) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.4-7.9+0.9+5.3
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(506.066,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 504.7 to 506.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 120.62
S298 (cal/mol*K) = -0.53
G298 (kcal/mol) = 120.78
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2X(51), SX(232); CH2O*(19), SX(232); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 504.7 to 506.1 kJ/mol to match endothermicity of reaction. CO2X(51)+CH2O*(19)=X(1)+SX(232) 3.061600e+22 0.000 120.953
537. CO2X(51) + CH2O*(19) ⇔ X(1) + SX(233) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.6-2.6+4.4+7.9
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(401.31,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW Ea raised from 397.6 to 401.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 95.04
S298 (cal/mol*K) = 3.32
G298 (kcal/mol) = 94.05
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2X(51), SX(233); CH2O*(19), SX(233); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW ! Ea raised from 397.6 to 401.3 kJ/mol to match endothermicity of reaction. CO2X(51)+CH2O*(19)=X(1)+SX(233) 2.176000e+22 0.000 95.915
538. CO2X(51) + CH2O*(19) ⇔ X(1) + SX(234) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.6+0.4+6.8+10.0
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(364.981,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 362.8 to 365.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 86.72
S298 (cal/mol*K) = -3.84
G298 (kcal/mol) = 87.87
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2X(51), SX(234); CH2O*(19), SX(234); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 362.8 to 365.0 kJ/mol to match endothermicity of reaction. CO2X(51)+CH2O*(19)=X(1)+SX(234) 3.234000e+23 0.000 87.233
539. CO2X(51) + CH2O*(19) ⇔ X(1) + SX(235) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.9-8.7+0.7+5.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(539.576,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 536.9 to 539.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 128.33
S298 (cal/mol*K) = 3.01
G298 (kcal/mol) = 127.44
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2X(51), SX(235); CH2O*(19), SX(235); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 536.9 to 539.6 kJ/mol to match endothermicity of reaction. CO2X(51)+CH2O*(19)=X(1)+SX(235) 3.234000e+23 0.000 128.962
540. CO2X(51) + CH2O*(19) ⇔ O*(11) + SX(258) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.5-8.1-0.0+4.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(467.027,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 466.2 to 467.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 111.43
S298 (cal/mol*K) = -0.99
G298 (kcal/mol) = 111.72
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 466.2 to 467.0 kJ/mol to match endothermicity of reaction. CO2X(51)+CH2O*(19)=O*(11)+SX(258) 1.814000e+20 0.000 111.622
541. CO2X(51) + CH2O*(19) ⇔ CO*(14) + SX(259) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.6-1.2+4.7+7.6
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(333.288,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 79.66
S298 (cal/mol*K) = 1.13
G298 (kcal/mol) = 79.32
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CO2X(51)+CH2O*(19)=CO*(14)+SX(259) 1.814000e+20 0.000 79.658
542. CO2X(51) + CH2O*(19) ⇔ O*(11) + SX(260) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.1-5.4+1.8+5.4
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(414.586,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 99.09
S298 (cal/mol*K) = -5.34
G298 (kcal/mol) = 100.68
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CO2X(51)+CH2O*(19)=O*(11)+SX(260) 1.814000e+20 0.000 99.088
543. CO2X(51) + CH2O*(19) ⇔ CO*(14) + SX(261) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.6-7.7+0.3+4.3
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(457.898,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 457.8 to 457.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 109.41
S298 (cal/mol*K) = 1.06
G298 (kcal/mol) = 109.09
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 457.8 to 457.9 kJ/mol to match endothermicity of reaction. CO2X(51)+CH2O*(19)=CO*(14)+SX(261) 1.814000e+20 0.000 109.440
544. CO2X(51) + CH3O*(20) ⇔ X(1) + SX(262) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.5-2.8+3.8+7.0
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(376.842,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 375.0 to 376.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 89.62
S298 (cal/mol*K) = 7.18
G298 (kcal/mol) = 87.48
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(20), SX(262); CO2X(51), SX(262); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 375.0 to 376.8 kJ/mol to match endothermicity of reaction. CO2X(51)+CH3O*(20)=X(1)+SX(262) 7.620000e+20 0.000 90.067
545. CO2X(51) + CH3O2*(21) ⇔ X(1) + SX(263) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.2-1.2+4.9+7.9
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(345.228,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 341.5 to 345.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 81.61
S298 (cal/mol*K) = -1.16
G298 (kcal/mol) = 81.95
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(21), SX(263); CO2X(51), SX(263); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 341.5 to 345.2 kJ/mol to match endothermicity of reaction. CO2X(51)+CH3O2*(21)=X(1)+SX(263) 7.620000e+20 0.000 82.512
546. CO2X(51) + CO2X(51) ⇔ X(1) + SX(264) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -92.8-37.9-19.7-10.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(1049.53,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 1047.4 to 1049.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 250.34
S298 (cal/mol*K) = 32.77
G298 (kcal/mol) = 240.57
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO2X(51), SX(264); CO2X(51), SX(264); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 1047.4 to 1049.5 kJ/mol to match endothermicity of reaction. CO2X(51)+CO2X(51)=X(1)+SX(264) 7.620000e+20 0.000 250.843
547. CO2X(51) + CO2X(51) ⇔ X(1) + SX(265) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -113.5-48.3-26.6-15.7
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(1247.7,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 1246.2 to 1247.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 297.85
S298 (cal/mol*K) = 22.74
G298 (kcal/mol) = 291.07
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO2X(51), SX(265); CO2X(51), SX(265); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 1246.2 to 1247.7 kJ/mol to match endothermicity of reaction. CO2X(51)+CO2X(51)=X(1)+SX(265) 7.620000e+20 0.000 298.209
549. X(1) + COX(60) ⇔ O*(11) + C(T)X(266) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -51.2-17.1-5.8-0.1
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(651.942,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 155.82
S298 (cal/mol*K) = 4.90
G298 (kcal/mol) = 154.36
! Template reaction: Surface_Dissociation ! Flux pairs: COX(60), O*(11); COX(60), C(T)X(266); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+COX(60)=O*(11)+C(T)X(266) 8.733000e+20 0.000 155.818
550. X(1) + COX(60) ⇔ O(T)X(227) + CX(31) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.0-1.8+5.3+8.8
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(407.395,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 406.8 to 407.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 97.23
S298 (cal/mol*K) = 4.93
G298 (kcal/mol) = 95.76
! Template reaction: Surface_Dissociation ! Flux pairs: COX(60), CX(31); COX(60), O(T)X(227); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 406.8 to 407.4 kJ/mol to match endothermicity of reaction. X(1)+COX(60)=O(T)X(227)+CX(31) 1.460000e+24 -0.213 97.370
551. COX(60) + CO2(4) ⇔ SX(249) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(887.925,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 886.1 to 887.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 211.79
S298 (cal/mol*K) = -37.91
G298 (kcal/mol) = 223.09
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(249); COX(60), SX(249); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 886.1 to 887.9 kJ/mol to match endothermicity of reaction. COX(60)+CO2(4)=SX(249) 1.000e-01 0.000 212.219 STICK
552. COX(60) + CO2(4) ⇔ SX(250) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(455.868,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 452.4 to 455.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 108.12
S298 (cal/mol*K) = -12.21
G298 (kcal/mol) = 111.76
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(250); COX(60), SX(250); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 452.4 to 455.9 kJ/mol to match endothermicity of reaction. COX(60)+CO2(4)=SX(250) 1.000e-01 0.000 108.955 STICK
553. COX(60) + CH2O(6) ⇔ SX(267) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(564.901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 562.3 to 564.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 134.39
S298 (cal/mol*K) = -62.35
G298 (kcal/mol) = 152.97
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(267); COX(60), SX(267); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 562.3 to 564.9 kJ/mol to match endothermicity of reaction. COX(60)+CH2O(6)=SX(267) 5.000e-02 0.000 135.015 STICK
554. COX(60) + CH2O(6) ⇔ SX(268) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(339.924,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 336.5 to 339.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 80.41
S298 (cal/mol*K) = -12.70
G298 (kcal/mol) = 84.20
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(268); COX(60), SX(268); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 336.5 to 339.9 kJ/mol to match endothermicity of reaction. COX(60)+CH2O(6)=SX(268) 5.000e-02 0.000 81.244 STICK
555. COX(60) + HCOOH(7) ⇔ SX(269) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(675.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 674.5 to 675.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 161.21
S298 (cal/mol*K) = -36.67
G298 (kcal/mol) = 172.14
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(269); COX(60), SX(269); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 674.5 to 675.5 kJ/mol to match endothermicity of reaction. COX(60)+HCOOH(7)=SX(269) 5.000e-02 0.000 161.448 STICK
556. COX(60) + HCOOH(7) ⇔ SX(270) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(412.023,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 410.2 to 412.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 98.03
S298 (cal/mol*K) = -11.46
G298 (kcal/mol) = 101.45
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(270); COX(60), SX(270); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 410.2 to 412.0 kJ/mol to match endothermicity of reaction. COX(60)+HCOOH(7)=SX(270) 5.000e-02 0.000 98.476 STICK
557. COX(60) + HCOOCH3(9) ⇔ SX(271) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(678.51,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 677.9 to 678.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 162.02
S298 (cal/mol*K) = -38.66
G298 (kcal/mol) = 173.55
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(271); COX(60), SX(271); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 677.9 to 678.5 kJ/mol to match endothermicity of reaction. COX(60)+HCOOCH3(9)=SX(271) 5.000e-02 0.000 162.168 STICK
558. COX(60) + HCOOCH3(9) ⇔ SX(272) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(415.033,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 413.5 to 415.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 98.84
S298 (cal/mol*K) = -13.45
G298 (kcal/mol) = 102.85
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(272); COX(60), SX(272); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 413.5 to 415.0 kJ/mol to match endothermicity of reaction. COX(60)+HCOOCH3(9)=SX(272) 5.000e-02 0.000 99.195 STICK
560. O2X2(179) + CX(31) ⇔ O*(11) + COX(60) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -79.00
S298 (cal/mol*K) = -5.60
G298 (kcal/mol) = -77.33
! Template reaction: Surface_Abstraction ! Flux pairs: O2X2(179), COX(60); CX(31), O*(11); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2X2(179)+CX(31)=O*(11)+COX(60) 4.860000e+21 -0.312 28.418
561. CO2X3(228) ⇔ O*(11) + COX(60) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.4+12.5+12.6+12.6
SurfaceArrhenius(A=(1.792e+11,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -185.81
S298 (cal/mol*K) = -11.46
G298 (kcal/mol) = -182.39
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: CO2X3(228), COX(60); CO2X3(228), O*(11); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Bidentate_Dissociation CO2X3(228)=O*(11)+COX(60) 1.792000e+11 0.422 0.000
562. X(1) + CO2X2(273) ⇔ O*(11) + COX(60) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+12.0+13.8+14.7
SurfaceArrhenius(A=(2.55105e+17,'m^2/(mol*s)'), n=0, Ea=(103.722,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -103.23
S298 (cal/mol*K) = -5.45
G298 (kcal/mol) = -101.60
! Template reaction: Surface_Dissociation ! Flux pairs: CO2X2(273), COX(60); CO2X2(273), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CO2X2(273)=O*(11)+COX(60) 2.551045e+21 0.000 24.790
567. O*(11) + C2OX2(274) ⇔ CO*(14) + COX(60) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -168.93
S298 (cal/mol*K) = -3.05
G298 (kcal/mol) = -168.02
! Template reaction: Surface_Abstraction ! Flux pairs: C2OX2(274), COX(60); O*(11), CO*(14); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+C2OX2(274)=CO*(14)+COX(60) 3.298000e+21 0.000 0.000
569. SX(275) ⇔ CO*(14) + COX(60) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -216.94
S298 (cal/mol*K) = -31.15
G298 (kcal/mol) = -207.66
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(275), COX(60); SX(275), CO*(14); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(275)=CO*(14)+COX(60) 8.960000e+10 0.422 0.000
570. X(1) + SX(276) ⇔ CO*(14) + COX(60) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -209.62
S298 (cal/mol*K) = 24.30
G298 (kcal/mol) = -216.86
! Template reaction: Surface_Dissociation ! Flux pairs: SX(276), COX(60); SX(276), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(276)=CO*(14)+COX(60) 1.460000e+24 -0.213 12.978
571. CO*(14) + COX(60) ⇔ X(1) + SX(277) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -82.0-32.2-15.6-7.3
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(953.605,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 952.5 to 953.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 227.66
S298 (cal/mol*K) = 31.17
G298 (kcal/mol) = 218.38
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COX(60), SX(277); CO*(14), SX(277); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 952.5 to 953.6 kJ/mol to match endothermicity of reaction. CO*(14)+COX(60)=X(1)+SX(277) 3.799000e+21 0.000 227.917
572. COX(60) + CO2*(15) ⇔ X(1) + SX(249) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -71.6-26.6-11.6-4.1
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(861.483,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 859.1 to 861.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 205.32
S298 (cal/mol*K) = -15.38
G298 (kcal/mol) = 209.91
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COX(60), SX(249); CO2*(15), SX(249); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 859.1 to 861.5 kJ/mol to match endothermicity of reaction. COX(60)+CO2*(15)=X(1)+SX(249) 2.325841e+22 0.000 205.899
573. COX(60) + CO2*(15) ⇔ X(1) + SX(250) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.4-5.1+2.3+6.0
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(429.426,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 425.3 to 429.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 101.65
S298 (cal/mol*K) = 10.32
G298 (kcal/mol) = 98.58
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COX(60), SX(250); CO2*(15), SX(250); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 425.3 to 429.4 kJ/mol to match endothermicity of reaction. COX(60)+CO2*(15)=X(1)+SX(250) 7.849146e+22 -0.517 102.635
574. COX(60) + CO2*(15) ⇔ O*(11) + SX(278) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.1+6.8+10.0+11.7
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(187.774,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 184.3 to 187.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 44.05
S298 (cal/mol*K) = 2.56
G298 (kcal/mol) = 43.29
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 184.3 to 187.8 kJ/mol to match endothermicity of reaction. COX(60)+CO2*(15)=O*(11)+SX(278) 3.628000e+20 0.000 44.879
575. COX(60) + CO2*(15) ⇔ CX(31) + CO3X2(244) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.5-8.5-0.1+4.0
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(479.622,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 475.4 to 479.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 113.61
S298 (cal/mol*K) = 2.43
G298 (kcal/mol) = 112.89
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 475.4 to 479.6 kJ/mol to match endothermicity of reaction. COX(60)+CO2*(15)=CX(31)+CO3X2(244) 3.628000e+20 0.000 114.632
576. COX(60) + CO2*(15) ⇔ O*(11) + SX(276) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -69.4-26.4-12.1-4.9
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(823.038,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 821.0 to 823.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 196.23
S298 (cal/mol*K) = -40.30
G298 (kcal/mol) = 208.24
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 821.0 to 823.0 kJ/mol to match endothermicity of reaction. COX(60)+CO2*(15)=O*(11)+SX(276) 3.628000e+20 0.000 196.711
577. COX(60) + CO2*(15) ⇔ CX(31) + CO3X2(245) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -48.2-15.8-5.0+0.4
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(619.867,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 615.2 to 619.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 147.03
S298 (cal/mol*K) = 6.12
G298 (kcal/mol) = 145.21
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 615.2 to 619.9 kJ/mol to match endothermicity of reaction. COX(60)+CO2*(15)=CX(31)+CO3X2(245) 3.628000e+20 0.000 148.152
579. X(1) + SX(279) ⇔ COX(60) + HCO*(16) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -65.04
S298 (cal/mol*K) = -3.19
G298 (kcal/mol) = -64.09
! Template reaction: Surface_Dissociation ! Flux pairs: SX(279), HCO*(16); SX(279), COX(60); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(279)=COX(60)+HCO*(16) 7.359755e+22 -0.106 6.489
580. COX(60) + HCO*(16) ⇔ X(1) + SX(280) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -58.1-20.6-8.1-1.9
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(717.839,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 716.7 to 717.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 171.30
S298 (cal/mol*K) = 22.10
G298 (kcal/mol) = 164.71
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COX(60), SX(280); HCO*(16), SX(280); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 716.7 to 717.8 kJ/mol to match endothermicity of reaction. COX(60)+HCO*(16)=X(1)+SX(280) 7.620000e+20 0.000 171.568
581. O*(11) + SX(279) ⇔ COX(60) + HCOO*(17) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -43.05
S298 (cal/mol*K) = 3.94
G298 (kcal/mol) = -44.23
! Template reaction: Surface_Abstraction ! Flux pairs: SX(279), HCOO*(17); O*(11), COX(60); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(279)=COX(60)+HCOO*(17) 3.298000e+21 0.000 0.000
582. X(1) + SX(253) ⇔ COX(60) + HCOO*(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -26.33
S298 (cal/mol*K) = -3.12
G298 (kcal/mol) = -25.40
! Template reaction: Surface_Dissociation ! Flux pairs: SX(253), HCOO*(17); SX(253), COX(60); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(253)=COX(60)+HCOO*(17) 1.460000e+24 -0.213 12.978
584. X(1) + SX(281) ⇔ COX(60) + COOH*(18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -38.14
S298 (cal/mol*K) = 0.68
G298 (kcal/mol) = -38.34
! Template reaction: Surface_Dissociation ! Flux pairs: SX(281), COOH*(18); SX(281), COX(60); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(281)=COX(60)+COOH*(18) 7.359755e+22 -0.106 6.489
585. COX(60) + COOH*(18) ⇔ X(1) + SX(282) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -52.3-17.7-6.2-0.4
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(662.685,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 660.0 to 662.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 157.75
S298 (cal/mol*K) = 15.22
G298 (kcal/mol) = 153.21
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COX(60), SX(282); COOH*(18), SX(282); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 660.0 to 662.7 kJ/mol to match endothermicity of reaction. COX(60)+COOH*(18)=X(1)+SX(282) 7.620000e+20 0.000 158.385
587. COX(60) + CH2O*(19) ⇔ H*(10) + SX(279) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.5+6.4+9.8+11.6
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(185.442,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW Ea raised from 183.1 to 185.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 43.76
S298 (cal/mol*K) = -11.75
G298 (kcal/mol) = 47.26
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW ! Ea raised from 183.1 to 185.4 kJ/mol to match endothermicity of reaction. COX(60)+CH2O*(19)=H*(10)+SX(279) 2.073936e+17 0.937 44.322
588. COX(60) + CH2O*(19) ⇔ X(1) + SX(267) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -46.0-13.8-3.1+2.3
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(615.527,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW Ea raised from 614.6 to 615.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 146.88
S298 (cal/mol*K) = -42.88
G298 (kcal/mol) = 159.66
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COX(60), SX(267); CH2O*(19), SX(267); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW ! Ea raised from 614.6 to 615.5 kJ/mol to match endothermicity of reaction. COX(60)+CH2O*(19)=X(1)+SX(267) 2.176000e+22 0.000 147.115
589. COX(60) + CH2O*(19) ⇔ X(1) + SX(268) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.3-0.9+5.9+9.3
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(390.551,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 388.7 to 390.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 92.90
S298 (cal/mol*K) = 6.77
G298 (kcal/mol) = 90.89
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COX(60), SX(268); CH2O*(19), SX(268); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 388.7 to 390.6 kJ/mol to match endothermicity of reaction. COX(60)+CH2O*(19)=X(1)+SX(268) 3.234000e+23 0.000 93.344
590. COX(60) + CH2O*(19) ⇔ O*(11) + SX(283) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.5+0.4+5.7+8.3
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(304.258,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 301.9 to 304.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 72.15
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = 71.72
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 301.9 to 304.3 kJ/mol to match endothermicity of reaction. COX(60)+CH2O*(19)=O*(11)+SX(283) 1.814000e+20 0.000 72.719
591. COX(60) + CH2O*(19) ⇔ CX(31) + SX(259) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.3-4.0+2.8+6.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(387.914,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 385.5 to 387.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 92.13
S298 (cal/mol*K) = -2.61
G298 (kcal/mol) = 92.91
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 385.5 to 387.9 kJ/mol to match endothermicity of reaction. COX(60)+CH2O*(19)=CX(31)+SX(259) 1.814000e+20 0.000 92.714
592. COX(60) + CH2O*(19) ⇔ O*(11) + SX(284) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -49.3-16.5-5.6-0.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(627.522,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 626.9 to 627.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 149.83
S298 (cal/mol*K) = -65.43
G298 (kcal/mol) = 169.33
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 626.9 to 627.5 kJ/mol to match endothermicity of reaction. COX(60)+CH2O*(19)=O*(11)+SX(284) 1.814000e+20 0.000 149.981
593. COX(60) + CH2O*(19) ⇔ CX(31) + SX(261) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -37.4-10.6-1.6+2.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(514.065,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 510.0 to 514.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 121.88
S298 (cal/mol*K) = -2.69
G298 (kcal/mol) = 122.68
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 510.0 to 514.1 kJ/mol to match endothermicity of reaction. COX(60)+CH2O*(19)=CX(31)+SX(261) 1.814000e+20 0.000 122.865
594. O*(11) + SX(285) ⇔ COX(60) + CH3O*(20) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -28.52
S298 (cal/mol*K) = -3.65
G298 (kcal/mol) = -27.43
! Template reaction: Surface_Abstraction ! Flux pairs: SX(285), CH3O*(20); O*(11), COX(60); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(285)=COX(60)+CH3O*(20) 3.298000e+21 0.000 0.000
595. X(1) + SX(286) ⇔ COX(60) + CH3O*(20) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -26.75
S298 (cal/mol*K) = -7.08
G298 (kcal/mol) = -24.64
! Template reaction: Surface_Dissociation ! Flux pairs: SX(286), CH3O*(20); SX(286), COX(60); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(286)=COX(60)+CH3O*(20) 1.460000e+24 -0.213 12.978
596. O*(11) + SX(287) ⇔ COX(60) + CH3O2*(21) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -29.00
S298 (cal/mol*K) = 4.59
G298 (kcal/mol) = -30.37
! Template reaction: Surface_Abstraction ! Flux pairs: SX(287), CH3O2*(21); O*(11), COX(60); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(287)=COX(60)+CH3O2*(21) 3.298000e+21 0.000 0.000
597. X(1) + SX(288) ⇔ COX(60) + CH3O2*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -18.19
S298 (cal/mol*K) = 4.01
G298 (kcal/mol) = -19.39
! Template reaction: Surface_Dissociation ! Flux pairs: SX(288), CH3O2*(21); SX(288), COX(60); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(288)=COX(60)+CH3O2*(21) 1.460000e+24 -0.213 12.978
598. COX(60) + CH3OH*(22) ⇔ OH*(12) + SX(285) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+6.2+9.7+11.5
SurfaceArrhenius(A=(1.46646e+13,'m^2/(mol*s)'), n=1.0129, Ea=(191.288,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O-R;*C] + [O-C;Adsorbate1] for rate rule [O-C-3R;*#C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 45.72
S298 (cal/mol*K) = -2.98
G298 (kcal/mol) = 46.61
! Template reaction: Surface_Abstraction_vdW ! Estimated using average of templates [O-R;*C] + [O-C;Adsorbate1] for rate rule [O-C-3R;*#C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW COX(60)+CH3OH*(22)=OH*(12)+SX(285) 1.466465e+17 1.013 45.719
602. COX(60) + CH3OH*(22) ⇔ H*(10) + SX(287) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.5+7.6+10.6+12.2
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(167.466,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW Ea raised from 165.9 to 167.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 39.66
S298 (cal/mol*K) = -4.60
G298 (kcal/mol) = 41.03
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW ! Ea raised from 165.9 to 167.5 kJ/mol to match endothermicity of reaction. COX(60)+CH3OH*(22)=H*(10)+SX(287) 3.110904e+17 0.937 40.025
603. COX(60) + CH3OH*(22) ⇔ H*(10) + SX(286) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+6.7+9.9+11.6
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(174.119,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW Ea raised from 172.3 to 174.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 41.18
S298 (cal/mol*K) = -3.96
G298 (kcal/mol) = 42.36
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW ! Ea raised from 172.3 to 174.1 kJ/mol to match endothermicity of reaction. COX(60)+CH3OH*(22)=H*(10)+SX(286) 1.036968e+17 0.937 41.615
604. O*(11) + SX(275) ⇔ COX(60) + CO2X(51) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -243.41
S298 (cal/mol*K) = -38.55
G298 (kcal/mol) = -231.92
! Template reaction: Surface_Abstraction ! Flux pairs: SX(275), CO2X(51); O*(11), COX(60); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(275)=COX(60)+CO2X(51) 3.298000e+21 0.000 0.000
605. CO*(14) + CO2X3(228) ⇔ COX(60) + CO2X(51) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -212.27
S298 (cal/mol*K) = -18.85
G298 (kcal/mol) = -206.65
! Template reaction: Surface_Abstraction ! Flux pairs: CO2X3(228), CO2X(51); CO*(14), COX(60); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CO*(14)+CO2X3(228)=COX(60)+CO2X(51) 2.780000e+21 0.101 4.541
606. X(1) + SX(289) ⇔ COX(60) + CO2X(51) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -188.79
S298 (cal/mol*K) = -26.12
G298 (kcal/mol) = -181.01
! Template reaction: Surface_Dissociation ! Flux pairs: SX(289), CO2X(51); SX(289), COX(60); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(289)=COX(60)+CO2X(51) 7.359755e+22 -0.106 6.489
607. X(1) + SX(290) ⇔ COX(60) + CO2X(51) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -234.43
S298 (cal/mol*K) = -18.51
G298 (kcal/mol) = -228.92
! Template reaction: Surface_Dissociation ! Flux pairs: SX(290), CO2X(51); SX(290), COX(60); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(290)=COX(60)+CO2X(51) 1.460000e+24 -0.213 12.978
608. COX(60) + CO2X(51) ⇔ X(1) + SX(291) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -143.1-63.1-36.4-23.1
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(1531.18,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 1530.7 to 1531.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 365.84
S298 (cal/mol*K) = 31.86
G298 (kcal/mol) = 356.34
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COX(60), SX(291); CO2X(51), SX(291); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 1530.7 to 1531.2 kJ/mol to match endothermicity of reaction. COX(60)+CO2X(51)=X(1)+SX(291) 7.620000e+20 0.000 365.960
609. O*(11) + C2OX3(292) ⇔ COX(60) + COX(60) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -315.40
S298 (cal/mol*K) = -25.27
G298 (kcal/mol) = -307.87
! Template reaction: Surface_Abstraction ! Flux pairs: C2OX3(292), COX(60); O*(11), COX(60); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+C2OX3(292)=COX(60)+COX(60) 3.298000e+21 0.000 0.000
610. CX(31) + CO2X3(228) ⇔ COX(60) + COX(60) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -224.75
S298 (cal/mol*K) = -15.11
G298 (kcal/mol) = -220.25
! Template reaction: Surface_Abstraction ! Flux pairs: CO2X3(228), COX(60); CX(31), COX(60); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(31)+CO2X3(228)=COX(60)+COX(60) 4.860000e+21 -0.312 28.418
611. SX(293) ⇔ COX(60) + COX(60) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -329.38
S298 (cal/mol*K) = -30.86
G298 (kcal/mol) = -320.18
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(293), COX(60); SX(293), COX(60); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(293)=COX(60)+COX(60) 8.960000e+10 0.422 0.000
612. X(1) + SX(294) ⇔ COX(60) + COX(60) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -208.29
S298 (cal/mol*K) = -17.73
G298 (kcal/mol) = -203.01
! Template reaction: Surface_Dissociation ! Flux pairs: SX(294), COX(60); SX(294), COX(60); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(294)=COX(60)+COX(60) 1.460000e+24 -0.213 12.978
622. CHOX2(61) ⇔ CHOX2(295) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -39.1-13.5-5.0-0.7
SurfaceArrhenius(A=(1.11289e+12,'s^-1'), n=0, Ea=(489.509,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 family: Surface_Migration""")
H298 (kcal/mol) = 117.00
S298 (cal/mol*K) = 13.38
G298 (kcal/mol) = 113.01
! Template reaction: Surface_Migration ! Flux pairs: CHOX2(61), CHOX2(295); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Migration CHOX2(61)=CHOX2(295) 1.112889e+12 0.000 116.995
623. X(1) + CHOX2(61) ⇔ O*(11) + CHX2(296) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.8-7.9+0.4+4.5
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(476.279,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 113.83
S298 (cal/mol*K) = 6.54
G298 (kcal/mol) = 111.89
! Template reaction: Surface_Dissociation ! Flux pairs: CHOX2(61), O*(11); CHOX2(61), CHX2(296); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CHOX2(61)=O*(11)+CHX2(296) 8.733000e+20 0.000 113.833
624. X(1) + CHOX2(61) ⇔ O(T)X(227) + CHX(32) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.1+5.2+9.9+12.3
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(274.546,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 65.62
S298 (cal/mol*K) = -0.79
G298 (kcal/mol) = 65.85
! Template reaction: Surface_Dissociation ! Flux pairs: CHOX2(61), CHX(32); CHOX2(61), O(T)X(227); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CHOX2(61)=O(T)X(227)+CHX(32) 1.460000e+24 -0.213 65.618
625. CO2(4) + CHOX2(61) ⇔ SX(251) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(462.054,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 110.43
S298 (cal/mol*K) = -23.59
G298 (kcal/mol) = 117.46
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(251); CHOX2(61), SX(251); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CHOX2(61)=SX(251) 1.000e-01 0.000 110.434 STICK
626. CO2(4) + CHOX2(61) ⇔ SX(252) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(516.398,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 515.8 to 516.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 123.28
S298 (cal/mol*K) = -26.63
G298 (kcal/mol) = 131.21
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(252); CHOX2(61), SX(252); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 515.8 to 516.4 kJ/mol to match endothermicity of reaction. CO2(4)+CHOX2(61)=SX(252) 1.000e-01 0.000 123.422 STICK
627. CHOX2(61) + CH2O(6) ⇔ SX(297) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(380.132,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 90.85
S298 (cal/mol*K) = -27.46
G298 (kcal/mol) = 99.04
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(297); CHOX2(61), SX(297); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(61)+CH2O(6)=SX(297) 5.000e-02 0.000 90.854 STICK
628. CHOX2(61) + CH2O(6) ⇔ SX(298) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(482.857,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 481.6 to 482.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 115.11
S298 (cal/mol*K) = -30.84
G298 (kcal/mol) = 124.30
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(298); CHOX2(61), SX(298); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 481.6 to 482.9 kJ/mol to match endothermicity of reaction. CHOX2(61)+CH2O(6)=SX(298) 5.000e-02 0.000 115.405 STICK
629. CHOX2(61) + HCOOH(7) ⇔ SX(299) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(462.009,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 110.42
S298 (cal/mol*K) = -19.78
G298 (kcal/mol) = 116.32
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(299); CHOX2(61), SX(299); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(61)+HCOOH(7)=SX(299) 5.000e-02 0.000 110.423 STICK
630. CHOX2(61) + HCOOH(7) ⇔ SX(300) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(548.127,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 131.01
S298 (cal/mol*K) = -26.45
G298 (kcal/mol) = 138.89
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(300); CHOX2(61), SX(300); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(61)+HCOOH(7)=SX(300) 5.000e-02 0.000 131.005 STICK
631. CHOX2(61) + HCOOCH3(9) ⇔ SX(301) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(465.4,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 111.23
S298 (cal/mol*K) = -21.77
G298 (kcal/mol) = 117.72
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(301); CHOX2(61), SX(301); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(61)+HCOOCH3(9)=SX(301) 5.000e-02 0.000 111.233 STICK
632. CHOX2(61) + HCOOCH3(9) ⇔ SX(302) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(551.518,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 131.82
S298 (cal/mol*K) = -28.43
G298 (kcal/mol) = 140.29
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(302); CHOX2(61), SX(302); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(61)+HCOOCH3(9)=SX(302) 5.000e-02 0.000 131.816 STICK
634. O2X2(179) + CHX(32) ⇔ O*(11) + CHOX2(61) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -47.39
S298 (cal/mol*K) = 0.11
G298 (kcal/mol) = -47.42
! Template reaction: Surface_Abstraction ! Flux pairs: O2X2(179), CHOX2(61); CHX(32), O*(11); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2X2(179)+CHX(32)=O*(11)+CHOX2(61) 8.800000e+22 0.101 10.134
635. SX(303) ⇔ O*(11) + CHOX2(61) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.4+12.5+12.6+12.6
SurfaceArrhenius(A=(1.792e+11,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -108.36
S298 (cal/mol*K) = -10.30
G298 (kcal/mol) = -105.29
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(303), CHOX2(61); SX(303), O*(11); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Bidentate_Dissociation SX(303)=O*(11)+CHOX2(61) 1.792000e+11 0.422 0.000
636. X(1) + SX(304) ⇔ O*(11) + CHOX2(61) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+12.0+13.8+14.7
SurfaceArrhenius(A=(2.55105e+17,'m^2/(mol*s)'), n=0, Ea=(103.722,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -110.70
S298 (cal/mol*K) = -9.85
G298 (kcal/mol) = -107.77
! Template reaction: Surface_Dissociation ! Flux pairs: SX(304), CHOX2(61); SX(304), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(304)=O*(11)+CHOX2(61) 2.551045e+21 0.000 24.790
641. O*(11) + HCCOX(305) ⇔ CO*(14) + CHOX2(61) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -100.92
S298 (cal/mol*K) = -3.73
G298 (kcal/mol) = -99.81
! Template reaction: Surface_Abstraction ! Flux pairs: HCCOX(305), CHOX2(61); O*(11), CO*(14); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+HCCOX(305)=CO*(14)+CHOX2(61) 3.298000e+21 0.000 0.000
643. SX(306) ⇔ CO*(14) + CHOX2(61) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -143.68
S298 (cal/mol*K) = -12.08
G298 (kcal/mol) = -140.08
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(306), CHOX2(61); SX(306), CO*(14); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(306)=CO*(14)+CHOX2(61) 8.960000e+10 0.422 0.000
644. X(1) + SX(307) ⇔ CO*(14) + CHOX2(61) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -129.54
S298 (cal/mol*K) = -13.43
G298 (kcal/mol) = -125.54
! Template reaction: Surface_Dissociation ! Flux pairs: SX(307), CHOX2(61); SX(307), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(307)=CO*(14)+CHOX2(61) 1.460000e+24 -0.213 12.978
645. CO*(14) + CHOX2(61) ⇔ X(1) + SX(280) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -57.7-20.1-7.5-1.2
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(720.567,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 172.22
S298 (cal/mol*K) = 23.18
G298 (kcal/mol) = 165.31
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHOX2(61), SX(280); CO*(14), SX(280); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+CHOX2(61)=X(1)+SX(280) 3.799000e+21 0.000 172.220
646. CO2*(15) + CHOX2(61) ⇔ X(1) + SX(251) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.1-4.4+3.2+7.0
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(435.229,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 435.0 to 435.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 103.96
S298 (cal/mol*K) = -1.06
G298 (kcal/mol) = 104.28
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(61), SX(251); CO2*(15), SX(251); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 435.0 to 435.2 kJ/mol to match endothermicity of reaction. CO2*(15)+CHOX2(61)=X(1)+SX(251) 2.325841e+22 0.000 104.022
647. CO2*(15) + CHOX2(61) ⇔ X(1) + SX(252) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.7-8.2+0.2+4.4
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(489.956,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 488.7 to 490.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 116.81
S298 (cal/mol*K) = -4.10
G298 (kcal/mol) = 118.03
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(61), SX(252); CO2*(15), SX(252); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 488.7 to 490.0 kJ/mol to match endothermicity of reaction. CO2*(15)+CHOX2(61)=X(1)+SX(252) 7.849146e+22 -0.517 117.102
648. CO2*(15) + CHOX2(61) ⇔ O*(11) + SX(308) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.5+0.5+5.9+8.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(307.23,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 305.2 to 307.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 72.95
S298 (cal/mol*K) = -4.36
G298 (kcal/mol) = 74.25
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 305.2 to 307.2 kJ/mol to match endothermicity of reaction. CO2*(15)+CHOX2(61)=O*(11)+SX(308) 3.628000e+20 0.000 73.430
649. CO2*(15) + CHOX2(61) ⇔ CO3X2(244) + CHX(32) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.3-1.4+4.6+7.6
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(343.559,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 343.1 to 343.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 82.00
S298 (cal/mol*K) = -3.29
G298 (kcal/mol) = 82.98
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 343.1 to 343.6 kJ/mol to match endothermicity of reaction. CO2*(15)+CHOX2(61)=CO3X2(244)+CHX(32) 3.628000e+20 0.000 82.113
651. CO2*(15) + CHOX2(61) ⇔ O*(11) + SX(307) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.2-8.8-0.4+3.9
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(485.978,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 116.15
S298 (cal/mol*K) = -2.56
G298 (kcal/mol) = 116.91
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CHOX2(61)=O*(11)+SX(307) 3.628000e+20 0.000 116.151
652. CO2*(15) + CHOX2(61) ⇔ CO3X2(245) + CHX(32) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.0-8.7-0.3+3.9
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(483.804,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 482.9 to 483.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 115.42
S298 (cal/mol*K) = 0.40
G298 (kcal/mol) = 115.30
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 482.9 to 483.8 kJ/mol to match endothermicity of reaction. CO2*(15)+CHOX2(61)=CO3X2(245)+CHX(32) 3.628000e+20 0.000 115.632
655. X(1) + SX(309) ⇔ HCO*(16) + CHOX2(61) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -54.99
S298 (cal/mol*K) = 1.50
G298 (kcal/mol) = -55.44
! Template reaction: Surface_Dissociation ! Flux pairs: SX(309), HCO*(16); SX(309), CHOX2(61); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(309)=HCO*(16)+CHOX2(61) 7.359755e+22 -0.106 6.489
656. HCO*(16) + CHOX2(61) ⇔ X(1) + SX(310) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -73.3-28.2-13.2-5.7
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(863.719,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 206.43
S298 (cal/mol*K) = 5.86
G298 (kcal/mol) = 204.69
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHOX2(61), SX(310); HCO*(16), SX(310); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+CHOX2(61)=X(1)+SX(310) 7.620000e+20 0.000 206.434
657. O*(11) + SX(309) ⇔ CHOX2(61) + HCOO*(17) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -33.01
S298 (cal/mol*K) = 8.63
G298 (kcal/mol) = -35.58
! Template reaction: Surface_Abstraction ! Flux pairs: SX(309), HCOO*(17); O*(11), CHOX2(61); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(309)=CHOX2(61)+HCOO*(17) 3.298000e+21 0.000 0.000
658. X(1) + SX(311) ⇔ CHOX2(61) + HCOO*(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+12.2+14.6+15.8
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(140.24,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 33.52
S298 (cal/mol*K) = 3.73
G298 (kcal/mol) = 32.41
! Template reaction: Surface_Dissociation ! Flux pairs: SX(311), HCOO*(17); SX(311), CHOX2(61); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(311)=CHOX2(61)+HCOO*(17) 1.460000e+24 -0.213 33.518
660. X(1) + SX(312) ⇔ CHOX2(61) + COOH*(18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -26.30
S298 (cal/mol*K) = 3.84
G298 (kcal/mol) = -27.44
! Template reaction: Surface_Dissociation ! Flux pairs: SX(312), COOH*(18); SX(312), CHOX2(61); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(312)=CHOX2(61)+COOH*(18) 7.359755e+22 -0.106 6.489
661. CHOX2(61) + COOH*(18) ⇔ X(1) + SX(313) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -66.5-24.8-10.9-4.0
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(797.983,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 190.72
S298 (cal/mol*K) = 0.23
G298 (kcal/mol) = 190.65
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHOX2(61), SX(313); COOH*(18), SX(313); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CHOX2(61)+COOH*(18)=X(1)+SX(313) 7.620000e+20 0.000 190.723
663. CHOX2(61) + CH2O*(19) ⇔ H*(10) + SX(309) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+8.8+11.4+12.7
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(141.057,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 33.71
S298 (cal/mol*K) = -16.44
G298 (kcal/mol) = 38.61
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHOX2(61)+CH2O*(19)=H*(10)+SX(309) 2.073936e+17 0.937 33.713
664. CHOX2(61) + CH2O*(19) ⇔ X(1) + SX(297) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.8-4.2+3.3+7.0
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(432.384,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 103.34
S298 (cal/mol*K) = -7.99
G298 (kcal/mol) = 105.72
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(61), SX(297); CH2O*(19), SX(297); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW CHOX2(61)+CH2O*(19)=X(1)+SX(297) 2.176000e+22 0.000 103.342
665. CHOX2(61) + CH2O*(19) ⇔ X(1) + SX(298) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.3-8.4+0.9+5.6
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(533.878,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 127.60
S298 (cal/mol*K) = -11.38
G298 (kcal/mol) = 130.99
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(61), SX(298); CH2O*(19), SX(298); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CHOX2(61)+CH2O*(19)=X(1)+SX(298) 3.234000e+23 0.000 127.600
666. CHOX2(61) + CH2O*(19) ⇔ O*(11) + SX(314) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.8+0.7+5.9+8.5
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(297.594,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 297.6 to 297.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 71.12
S298 (cal/mol*K) = -10.05
G298 (kcal/mol) = 74.11
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 297.6 to 297.6 kJ/mol to match endothermicity of reaction. CHOX2(61)+CH2O*(19)=O*(11)+SX(314) 1.814000e+20 0.000 71.127
667. CHOX2(61) + CH2O*(19) ⇔ CHX(32) + SX(259) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.2+3.0+7.4+9.6
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(253.229,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 60.52
S298 (cal/mol*K) = -8.33
G298 (kcal/mol) = 63.01
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(61)+CH2O*(19)=CHX(32)+SX(259) 1.814000e+20 0.000 60.523
669. CHOX2(61) + CH2O*(19) ⇔ O*(11) + SX(315) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.1-6.9+0.8+4.7
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(443.792,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 106.07
S298 (cal/mol*K) = -9.69
G298 (kcal/mol) = 108.96
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(61)+CH2O*(19)=O*(11)+SX(315) 1.814000e+20 0.000 106.069
670. CHOX2(61) + CH2O*(19) ⇔ CHX(32) + SX(261) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.2-3.5+3.1+6.4
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(378.002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 377.7 to 378.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 90.27
S298 (cal/mol*K) = -8.40
G298 (kcal/mol) = 92.78
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 377.7 to 378.0 kJ/mol to match endothermicity of reaction. CHOX2(61)+CH2O*(19)=CHX(32)+SX(261) 1.814000e+20 0.000 90.345
672. O*(11) + SX(316) ⇔ CHOX2(61) + CH3O*(20) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -17.18
S298 (cal/mol*K) = -0.84
G298 (kcal/mol) = -16.93
! Template reaction: Surface_Abstraction ! Flux pairs: SX(316), CH3O*(20); O*(11), CHOX2(61); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(316)=CHOX2(61)+CH3O*(20) 3.298000e+21 0.000 0.000
673. X(1) + SX(56) ⇔ CHOX2(61) + CH3O*(20) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+12.1+14.5+15.8
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(142.015,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 33.94
S298 (cal/mol*K) = 0.91
G298 (kcal/mol) = 33.67
! Template reaction: Surface_Dissociation ! Flux pairs: SX(56), CH3O*(20); SX(56), CHOX2(61); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(56)=CHOX2(61)+CH3O*(20) 1.460000e+24 -0.213 33.942
674. O*(11) + SX(317) ⇔ CHOX2(61) + CH3O2*(21) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -18.08
S298 (cal/mol*K) = 7.76
G298 (kcal/mol) = -20.39
! Template reaction: Surface_Abstraction ! Flux pairs: SX(317), CH3O2*(21); O*(11), CHOX2(61); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(317)=CHOX2(61)+CH3O2*(21) 3.298000e+21 0.000 0.000
675. X(1) + SX(318) ⇔ CHOX2(61) + CH3O2*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+10.4+13.4+14.9
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(174.284,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 41.65
S298 (cal/mol*K) = 9.48
G298 (kcal/mol) = 38.83
! Template reaction: Surface_Dissociation ! Flux pairs: SX(318), CH3O2*(21); SX(318), CHOX2(61); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(318)=CHOX2(61)+CH3O2*(21) 1.460000e+24 -0.213 41.655
676. CHOX2(61) + CH3OH*(22) ⇔ OH*(12) + SX(316) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+8.3+11.0+12.4
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(143.826,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-C-3R;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 34.38
S298 (cal/mol*K) = -5.79
G298 (kcal/mol) = 36.10
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-C-3R;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHOX2(61)+CH3OH*(22)=OH*(12)+SX(316) 1.036968e+17 0.937 34.375
680. CHOX2(61) + CH3OH*(22) ⇔ H*(10) + SX(317) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 28.73
S298 (cal/mol*K) = -7.77
G298 (kcal/mol) = 31.05
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CHOX2(61)+CH3OH*(22)=H*(10)+SX(317) 3.110904e+17 0.937 29.088
681. CHOX2(61) + CH3OH*(22) ⇔ H*(10) + SX(56) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -19.51
S298 (cal/mol*K) = -11.96
G298 (kcal/mol) = -15.95
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CHOX2(61)+CH3OH*(22)=H*(10)+SX(56) 1.036968e+17 0.937 29.088
682. O*(11) + SX(306) ⇔ CO2X(51) + CHOX2(61) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -170.15
S298 (cal/mol*K) = -19.48
G298 (kcal/mol) = -164.34
! Template reaction: Surface_Abstraction ! Flux pairs: SX(306), CO2X(51); O*(11), CHOX2(61); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(306)=CO2X(51)+CHOX2(61) 3.298000e+21 0.000 0.000
683. CO*(14) + SX(303) ⇔ CO2X(51) + CHOX2(61) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -134.83
S298 (cal/mol*K) = -17.70
G298 (kcal/mol) = -129.56
! Template reaction: Surface_Abstraction ! Flux pairs: SX(303), CO2X(51); CO*(14), CHOX2(61); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CO*(14)+SX(303)=CO2X(51)+CHOX2(61) 2.780000e+21 0.101 4.541
684. X(1) + SX(319) ⇔ CO2X(51) + CHOX2(61) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -157.55
S298 (cal/mol*K) = -17.68
G298 (kcal/mol) = -152.28
! Template reaction: Surface_Dissociation ! Flux pairs: SX(319), CO2X(51); SX(319), CHOX2(61); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(319)=CO2X(51)+CHOX2(61) 7.359755e+22 -0.106 6.489
685. X(1) + SX(320) ⇔ CO2X(51) + CHOX2(61) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -156.99
S298 (cal/mol*K) = -18.73
G298 (kcal/mol) = -151.41
! Template reaction: Surface_Dissociation ! Flux pairs: SX(320), CO2X(51); SX(320), CHOX2(61); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(320)=CO2X(51)+CHOX2(61) 1.460000e+24 -0.213 12.978
686. CO2X(51) + CHOX2(61) ⇔ X(1) + SX(321) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -131.2-57.2-32.5-20.1
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(1417.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 338.81
S298 (cal/mol*K) = 19.58
G298 (kcal/mol) = 332.98
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHOX2(61), SX(321); CO2X(51), SX(321); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO2X(51)+CHOX2(61)=X(1)+SX(321) 7.620000e+20 0.000 338.814
687. O*(11) + SX(322) ⇔ COX(60) + CHOX2(61) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -265.14
S298 (cal/mol*K) = -20.95
G298 (kcal/mol) = -258.89
! Template reaction: Surface_Abstraction ! Flux pairs: SX(322), CHOX2(61); O*(11), COX(60); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(322)=COX(60)+CHOX2(61) 3.298000e+21 0.000 0.000
688. CO2X3(228) + CHX(32) ⇔ COX(60) + CHOX2(61) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -193.14
S298 (cal/mol*K) = -9.40
G298 (kcal/mol) = -190.34
! Template reaction: Surface_Abstraction ! Flux pairs: CO2X3(228), CHOX2(61); CHX(32), COX(60); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CO2X3(228)+CHX(32)=COX(60)+CHOX2(61) 8.800000e+22 0.101 10.134
689. O*(11) + SX(323) ⇔ COX(60) + CHOX2(61) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -274.43
S298 (cal/mol*K) = -25.87
G298 (kcal/mol) = -266.72
! Template reaction: Surface_Abstraction ! Flux pairs: SX(323), COX(60); O*(11), CHOX2(61); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(323)=COX(60)+CHOX2(61) 3.298000e+21 0.000 0.000
690. CX(31) + SX(303) ⇔ COX(60) + CHOX2(61) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -147.31
S298 (cal/mol*K) = -13.96
G298 (kcal/mol) = -143.15
! Template reaction: Surface_Abstraction ! Flux pairs: SX(303), COX(60); CX(31), CHOX2(61); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(31)+SX(303)=COX(60)+CHOX2(61) 4.860000e+21 -0.312 28.418
691. SX(324) ⇔ COX(60) + CHOX2(61) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -249.72
S298 (cal/mol*K) = -28.39
G298 (kcal/mol) = -241.26
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(324), CHOX2(61); SX(324), COX(60); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(324)=COX(60)+CHOX2(61) 8.960000e+10 0.422 0.000
692. X(1) + SX(325) ⇔ COX(60) + CHOX2(61) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -258.44
S298 (cal/mol*K) = -15.59
G298 (kcal/mol) = -253.79
! Template reaction: Surface_Dissociation ! Flux pairs: SX(325), CHOX2(61); SX(325), COX(60); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(325)=COX(60)+CHOX2(61) 1.460000e+24 -0.213 12.978
693. X(1) + SX(326) ⇔ COX(60) + CHOX2(61) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -147.58
S298 (cal/mol*K) = -10.51
G298 (kcal/mol) = -144.45
! Template reaction: Surface_Dissociation ! Flux pairs: SX(326), COX(60); SX(326), CHOX2(61); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(326)=COX(60)+CHOX2(61) 1.460000e+24 -0.213 12.978
695. O*(11) + SX(327) ⇔ CHOX2(61) + CHOX2(61) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -185.47
S298 (cal/mol*K) = -17.10
G298 (kcal/mol) = -180.38
! Template reaction: Surface_Abstraction ! Flux pairs: SX(327), CHOX2(61); O*(11), CHOX2(61); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(327)=CHOX2(61)+CHOX2(61) 3.298000e+21 0.000 0.000
696. CHX(32) + SX(303) ⇔ CHOX2(61) + CHOX2(61) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -115.70
S298 (cal/mol*K) = -8.24
G298 (kcal/mol) = -113.24
! Template reaction: Surface_Abstraction ! Flux pairs: SX(303), CHOX2(61); CHX(32), CHOX2(61); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CHX(32)+SX(303)=CHOX2(61)+CHOX2(61) 8.800000e+22 0.101 10.134
698. SX(328) ⇔ CHOX2(61) + CHOX2(61) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -170.05
S298 (cal/mol*K) = -23.17
G298 (kcal/mol) = -163.15
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(328), CHOX2(61); SX(328), CHOX2(61); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(328)=CHOX2(61)+CHOX2(61) 8.960000e+10 0.422 0.000
699. X(1) + SX(329) ⇔ CHOX2(61) + CHOX2(61) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -181.00
S298 (cal/mol*K) = -14.44
G298 (kcal/mol) = -176.69
! Template reaction: Surface_Dissociation ! Flux pairs: SX(329), CHOX2(61); SX(329), CHOX2(61); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(329)=CHOX2(61)+CHOX2(61) 1.460000e+24 -0.213 12.978
701. SX(53) ⇔ SX(330) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -58.7-23.3-11.5-5.6
SurfaceArrhenius(A=(1.11289e+12,'s^-1'), n=0, Ea=(676.737,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 family: Surface_Migration""")
H298 (kcal/mol) = 161.74
S298 (cal/mol*K) = 17.08
G298 (kcal/mol) = 156.65
! Template reaction: Surface_Migration ! Flux pairs: SX(53), SX(330); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Migration SX(53)=SX(330) 1.112889e+12 0.000 161.744
702. SX(53) ⇔ SX(331) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.6-9.8-2.5+1.1
SurfaceArrhenius(A=(1.11289e+12,'s^-1'), n=0, Ea=(417.963,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 family: Surface_Migration""")
H298 (kcal/mol) = 99.90
S298 (cal/mol*K) = 15.25
G298 (kcal/mol) = 95.35
! Template reaction: Surface_Migration ! Flux pairs: SX(53), SX(331); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Migration SX(53)=SX(331) 1.112889e+12 0.000 99.895
703. SX(53) ⇔ SX(259) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.7-10.8-3.2+0.6
SurfaceArrhenius(A=(1.11289e+12,'s^-1'), n=0, Ea=(437.913,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 family: Surface_Migration""")
H298 (kcal/mol) = 104.66
S298 (cal/mol*K) = 16.21
G298 (kcal/mol) = 99.83
! Template reaction: Surface_Migration ! Flux pairs: SX(53), SX(259); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Migration SX(53)=SX(259) 1.112889e+12 0.000 104.664
704. X(1) + SX(53) ⇔ O*(11) + SX(332) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.0-5.0+2.3+6.0
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(420.291,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 100.45
S298 (cal/mol*K) = 15.31
G298 (kcal/mol) = 95.89
! Template reaction: Surface_Dissociation ! Flux pairs: SX(53), O*(11); SX(53), SX(332); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(53)=O*(11)+SX(332) 8.733000e+20 0.000 100.452
705. X(1) + SX(53) ⇔ O(T)X(227) + CH2OX(176) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.3-1.9+5.2+8.7
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(410.328,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 98.07
S298 (cal/mol*K) = 5.09
G298 (kcal/mol) = 96.55
! Template reaction: Surface_Dissociation ! Flux pairs: SX(53), CH2OX(176); SX(53), O(T)X(227); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(53)=O(T)X(227)+CH2OX(176) 1.460000e+24 -0.213 98.071
707. CO2(4) + SX(53) ⇔ SX(236) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(451.348,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 448.6 to 451.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 107.22
S298 (cal/mol*K) = -8.86
G298 (kcal/mol) = 109.86
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(236); SX(53), SX(236); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 448.6 to 451.3 kJ/mol to match endothermicity of reaction. CO2(4)+SX(53)=SX(236) 1.000e-01 0.000 107.875 STICK
708. CO2(4) + SX(53) ⇔ SX(238) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(391.63,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 388.7 to 391.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 92.90
S298 (cal/mol*K) = -13.23
G298 (kcal/mol) = 96.84
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(238); SX(53), SX(238); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 388.7 to 391.6 kJ/mol to match endothermicity of reaction. CO2(4)+SX(53)=SX(238) 1.000e-01 0.000 93.602 STICK
709. CO2(4) + SX(53) ⇔ SX(237) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(430.427,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 427.3 to 430.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 102.12
S298 (cal/mol*K) = -8.47
G298 (kcal/mol) = 104.64
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(237); SX(53), SX(237); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 427.3 to 430.4 kJ/mol to match endothermicity of reaction. CO2(4)+SX(53)=SX(237) 1.000e-01 0.000 102.874 STICK
710. CO2(4) + SX(53) ⇔ SX(239) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(561.823,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 560.2 to 561.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 133.90
S298 (cal/mol*K) = -13.31
G298 (kcal/mol) = 137.87
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(239); SX(53), SX(239); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 560.2 to 561.8 kJ/mol to match endothermicity of reaction. CO2(4)+SX(53)=SX(239) 1.000e-01 0.000 134.279 STICK
711. CH2O(6) + SX(53) ⇔ SX(333) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(396.528,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 395.2 to 396.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 94.45
S298 (cal/mol*K) = -16.48
G298 (kcal/mol) = 99.36
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(333); SX(53), SX(333); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 395.2 to 396.5 kJ/mol to match endothermicity of reaction. CH2O(6)+SX(53)=SX(333) 5.000e-02 0.000 94.773 STICK
712. CH2O(6) + SX(53) ⇔ SX(334) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(309.931,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 306.8 to 309.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 73.32
S298 (cal/mol*K) = -17.10
G298 (kcal/mol) = 78.41
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(334); SX(53), SX(334); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 306.8 to 309.9 kJ/mol to match endothermicity of reaction. CH2O(6)+SX(53)=SX(334) 5.000e-02 0.000 74.075 STICK
713. CH2O(6) + SX(53) ⇔ SX(335) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(297.59,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 295.1 to 297.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 70.52
S298 (cal/mol*K) = -18.53
G298 (kcal/mol) = 76.04
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(335); SX(53), SX(335); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 295.1 to 297.6 kJ/mol to match endothermicity of reaction. CH2O(6)+SX(53)=SX(335) 5.000e-02 0.000 71.126 STICK
714. CH2O(6) + SX(53) ⇔ SX(336) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(518.77,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 517.0 to 518.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 123.57
S298 (cal/mol*K) = -16.28
G298 (kcal/mol) = 128.42
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(336); SX(53), SX(336); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 517.0 to 518.8 kJ/mol to match endothermicity of reaction. CH2O(6)+SX(53)=SX(336) 5.000e-02 0.000 123.989 STICK
715. HCOOH(7) + SX(53) ⇔ SX(337) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(406.857,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 405.8 to 406.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 97.00
S298 (cal/mol*K) = -8.19
G298 (kcal/mol) = 99.44
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(337); SX(53), SX(337); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 405.8 to 406.9 kJ/mol to match endothermicity of reaction. HCOOH(7)+SX(53)=SX(337) 5.000e-02 0.000 97.241 STICK
716. HCOOH(7) + SX(53) ⇔ SX(338) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(389.675,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 388.6 to 389.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 92.89
S298 (cal/mol*K) = -9.42
G298 (kcal/mol) = 95.70
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(338); SX(53), SX(338); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 388.6 to 389.7 kJ/mol to match endothermicity of reaction. HCOOH(7)+SX(53)=SX(338) 5.000e-02 0.000 93.134 STICK DUPLICATE
717. HCOOH(7) + SX(53) ⇔ SX(338) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(389.675,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 388.6 to 389.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 92.89
S298 (cal/mol*K) = -9.42
G298 (kcal/mol) = 95.70
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(338); SX(53), SX(338); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 388.6 to 389.7 kJ/mol to match endothermicity of reaction. HCOOH(7)+SX(53)=SX(338) 5.000e-02 0.000 93.134 STICK DUPLICATE
718. HCOOH(7) + SX(53) ⇔ SX(339) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(592.582,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 141.63
S298 (cal/mol*K) = -13.14
G298 (kcal/mol) = 145.55
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(339); SX(53), SX(339); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+SX(53)=SX(339) 5.000e-02 0.000 141.631 STICK
719. SX(53) + HCOOCH3(9) ⇔ SX(340) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(409.866,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 409.2 to 409.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 97.81
S298 (cal/mol*K) = -8.80
G298 (kcal/mol) = 100.43
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(340); SX(53), SX(340); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 409.2 to 409.9 kJ/mol to match endothermicity of reaction. SX(53)+HCOOCH3(9)=SX(340) 5.000e-02 0.000 97.960 STICK
720. SX(53) + HCOOCH3(9) ⇔ SX(341) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(392.685,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 392.0 to 392.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 93.70
S298 (cal/mol*K) = -11.41
G298 (kcal/mol) = 97.10
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(341); SX(53), SX(341); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 392.0 to 392.7 kJ/mol to match endothermicity of reaction. SX(53)+HCOOCH3(9)=SX(341) 5.000e-02 0.000 93.854 STICK
721. SX(53) + HCOOCH3(9) ⇔ SX(342) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(392.685,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 392.0 to 392.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 93.70
S298 (cal/mol*K) = -11.41
G298 (kcal/mol) = 97.10
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(342); SX(53), SX(342); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 392.0 to 392.7 kJ/mol to match endothermicity of reaction. SX(53)+HCOOCH3(9)=SX(342) 5.000e-02 0.000 93.854 STICK
722. SX(53) + HCOOCH3(9) ⇔ SX(343) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(595.973,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 142.44
S298 (cal/mol*K) = -15.12
G298 (kcal/mol) = 146.95
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(343); SX(53), SX(343); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond SX(53)+HCOOCH3(9)=SX(343) 5.000e-02 0.000 142.441 STICK
723. HO2X(180) + CHOX2(61) ⇔ O*(11) + SX(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -80.57
S298 (cal/mol*K) = -9.26
G298 (kcal/mol) = -77.81
! Template reaction: Surface_Abstraction ! Flux pairs: HO2X(180), SX(53); CHOX2(61), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction HO2X(180)+CHOX2(61)=O*(11)+SX(53) 1.390000e+21 0.101 4.541
724. O2X2(179) + CH2OX(176) ⇔ O*(11) + SX(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -79.84
S298 (cal/mol*K) = -5.77
G298 (kcal/mol) = -78.12
! Template reaction: Surface_Abstraction ! Flux pairs: O2X2(179), SX(53); CH2OX(176), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2X2(179)+CH2OX(176)=O*(11)+SX(53) 2.780000e+21 0.101 4.541
726. X(1) + SX(344) ⇔ O*(11) + SX(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.5+14.9+15.7+16.1
SurfaceArrhenius(A=(1.7466e+17,'m^2/(mol*s)'), n=0, Ea=(45.3481,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -91.10
S298 (cal/mol*K) = -27.33
G298 (kcal/mol) = -82.96
! Template reaction: Surface_Dissociation ! Flux pairs: SX(344), SX(53); SX(344), O*(11); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+SX(344)=O*(11)+SX(53) 1.746600e+21 0.000 10.838
727. X(1) + SX(345) ⇔ O*(11) + SX(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+12.0+13.8+14.7
SurfaceArrhenius(A=(2.55105e+17,'m^2/(mol*s)'), n=0, Ea=(103.722,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -122.07
S298 (cal/mol*K) = -26.92
G298 (kcal/mol) = -114.05
! Template reaction: Surface_Dissociation ! Flux pairs: SX(345), SX(53); SX(345), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(345)=O*(11)+SX(53) 2.551045e+21 0.000 24.790
728. O*(11) + SX(346) ⇔ CO*(14) + SX(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -98.74
S298 (cal/mol*K) = -5.61
G298 (kcal/mol) = -97.07
! Template reaction: Surface_Abstraction ! Flux pairs: SX(346), SX(53); O*(11), CO*(14); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(346)=CO*(14)+SX(53) 3.298000e+21 0.000 0.000
731. X(1) + SX(347) ⇔ CO*(14) + SX(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -121.59
S298 (cal/mol*K) = -25.99
G298 (kcal/mol) = -113.84
! Template reaction: Surface_Dissociation ! Flux pairs: SX(347), SX(53); SX(347), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(347)=CO*(14)+SX(53) 7.359755e+22 -0.106 6.489
732. X(1) + SX(348) ⇔ CO*(14) + SX(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -111.44
S298 (cal/mol*K) = -21.81
G298 (kcal/mol) = -104.94
! Template reaction: Surface_Dissociation ! Flux pairs: SX(348), SX(53); SX(348), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(348)=CO*(14)+SX(53) 1.460000e+24 -0.213 12.978
733. CO*(14) + SX(53) ⇔ X(1) + SX(269) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -70.8-26.6-11.9-4.5
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(845.872,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 202.17
S298 (cal/mol*K) = 1.31
G298 (kcal/mol) = 201.78
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(53), SX(269); CO*(14), SX(269); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+SX(53)=X(1)+SX(269) 3.799000e+21 0.000 202.168
734. CO*(14) + SX(53) ⇔ X(1) + SX(270) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -43.2-12.8-2.7+2.4
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(581.513,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 581.5 to 581.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 138.98
S298 (cal/mol*K) = 26.52
G298 (kcal/mol) = 131.08
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(53), SX(270); CO*(14), SX(270); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 581.5 to 581.5 kJ/mol to match endothermicity of reaction. CO*(14)+SX(53)=X(1)+SX(270) 3.799000e+21 0.000 138.985
735. CO2*(15) + SX(53) ⇔ X(1) + SX(236) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.3-4.1+3.3+7.0
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(424.905,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 421.5 to 424.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 100.75
S298 (cal/mol*K) = 13.67
G298 (kcal/mol) = 96.68
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(53), SX(236); CO2*(15), SX(236); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 421.5 to 424.9 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(53)=X(1)+SX(236) 1.243000e+22 0.000 101.555
736. CO2*(15) + SX(53) ⇔ X(1) + SX(238) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.8-0.7+5.6+8.8
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(365.187,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 361.6 to 365.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 86.43
S298 (cal/mol*K) = 9.30
G298 (kcal/mol) = 83.66
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(53), SX(238); CO2*(15), SX(238); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 361.6 to 365.2 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(53)=X(1)+SX(238) 2.325841e+22 0.000 87.282
737. CO2*(15) + SX(53) ⇔ X(1) + SX(237) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.7-3.8+3.2+6.6
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(403.985,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 400.2 to 404.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 95.65
S298 (cal/mol*K) = 14.06
G298 (kcal/mol) = 91.46
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(53), SX(237); CO2*(15), SX(237); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 400.2 to 404.0 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(53)=X(1)+SX(237) 7.849146e+22 -0.517 96.555
738. CO2*(15) + SX(53) ⇔ X(1) + SX(239) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -38.4-10.6-1.4+3.2
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(535.381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 533.2 to 535.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 127.43
S298 (cal/mol*K) = 9.22
G298 (kcal/mol) = 124.68
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(53), SX(239); CO2*(15), SX(239); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 533.2 to 535.4 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(53)=X(1)+SX(239) 7.849146e+22 -0.517 127.959
739. CO2*(15) + SX(53) ⇔ O*(11) + SX(349) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.4-0.4+5.2+8.1
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(325.087,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 324.6 to 325.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 77.57
S298 (cal/mol*K) = -8.63
G298 (kcal/mol) = 80.14
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 324.6 to 325.1 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(53)=O*(11)+SX(349) 3.628000e+20 0.000 77.698
740. CO2*(15) + SX(53) ⇔ CHOX2(61) + CHO3X(93) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.7+7.4+10.5+12.0
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(175.178,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 172.7 to 175.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 41.28
S298 (cal/mol*K) = -2.90
G298 (kcal/mol) = 42.14
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 172.7 to 175.2 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(53)=CHOX2(61)+CHO3X(93) 3.628000e+20 0.000 41.869
741. CO2*(15) + SX(53) ⇔ CO3X2(244) + CH2OX(176) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.7-8.6-0.2+4.0
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(480.929,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 478.9 to 480.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 114.45
S298 (cal/mol*K) = 2.59
G298 (kcal/mol) = 113.68
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 478.9 to 480.9 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(53)=CO3X2(244)+CH2OX(176) 3.628000e+20 0.000 114.945
743. CO2*(15) + SX(53) ⇔ O*(11) + SX(348) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.4-4.9+2.2+5.8
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(411.601,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 410.2 to 411.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 98.05
S298 (cal/mol*K) = 5.82
G298 (kcal/mol) = 96.31
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 410.2 to 411.6 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(53)=O*(11)+SX(348) 3.628000e+20 0.000 98.375
744. CO2*(15) + SX(53) ⇔ CHOX2(61) + CHO3X(94) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.5-5.5+1.9+5.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(421.632,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 421.4 to 421.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 100.73
S298 (cal/mol*K) = -0.90
G298 (kcal/mol) = 101.00
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 421.4 to 421.6 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(53)=CHOX2(61)+CHO3X(94) 3.628000e+20 0.000 100.772
745. CO2*(15) + SX(53) ⇔ CO3X2(245) + CH2OX(176) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -48.3-15.9-5.1+0.3
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(621.174,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 618.7 to 621.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 147.87
S298 (cal/mol*K) = 6.28
G298 (kcal/mol) = 146.00
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 618.7 to 621.2 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(53)=CO3X2(245)+CH2OX(176) 3.628000e+20 0.000 148.464
747. HCO*(16) + SX(53) ⇔ X(1) + SX(299) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -48.9-16.0-5.0+0.4
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(629.499,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 150.45
S298 (cal/mol*K) = 17.11
G298 (kcal/mol) = 145.35
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(53), SX(299); HCO*(16), SX(299); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+SX(53)=X(1)+SX(299) 7.620000e+20 0.000 150.454
748. HCO*(16) + SX(53) ⇔ X(1) + SX(300) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -57.9-20.5-8.0-1.8
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(715.616,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 171.04
S298 (cal/mol*K) = 10.45
G298 (kcal/mol) = 167.92
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(53), SX(300); HCO*(16), SX(300); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+SX(53)=X(1)+SX(300) 7.620000e+20 0.000 171.036
749. COOH*(18) + SX(53) ⇔ X(1) + SX(350) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.9-7.0+0.9+4.9
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(457.674,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 455.0 to 457.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 108.75
S298 (cal/mol*K) = 7.29
G298 (kcal/mol) = 106.57
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(53), SX(350); COOH*(18), SX(350); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 455.0 to 457.7 kJ/mol to match endothermicity of reaction. COOH*(18)+SX(53)=X(1)+SX(350) 7.620000e+20 0.000 109.387
750. COOH*(18) + SX(53) ⇔ X(1) + SX(351) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -52.0-17.6-6.1-0.3
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(659.644,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 658.9 to 659.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 157.49
S298 (cal/mol*K) = 3.58
G298 (kcal/mol) = 156.42
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(53), SX(351); COOH*(18), SX(351); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 658.9 to 659.6 kJ/mol to match endothermicity of reaction. COOH*(18)+SX(53)=X(1)+SX(351) 7.620000e+20 0.000 157.659
751. CH2O*(19) + SX(53) ⇔ X(1) + SX(333) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.3-4.9+2.9+6.8
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(447.414,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 106.93
S298 (cal/mol*K) = 2.98
G298 (kcal/mol) = 106.05
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(53), SX(333); CH2O*(19), SX(333); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(19)+SX(53)=X(1)+SX(333) 3.061600e+22 0.000 106.935
752. CH2O*(19) + SX(53) ⇔ X(1) + SX(334) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.3-0.5+5.8+8.9
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(360.558,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW Ea raised from 359.0 to 360.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 85.81
S298 (cal/mol*K) = 2.37
G298 (kcal/mol) = 85.10
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(53), SX(334); CH2O*(19), SX(334); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW ! Ea raised from 359.0 to 360.6 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(53)=X(1)+SX(334) 2.176000e+22 0.000 86.175
753. CH2O*(19) + SX(53) ⇔ X(1) + SX(335) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.9+1.3+7.4+10.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(348.217,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 347.3 to 348.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 83.01
S298 (cal/mol*K) = 0.93
G298 (kcal/mol) = 82.73
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(53), SX(335); CH2O*(19), SX(335); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 347.3 to 348.2 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(53)=X(1)+SX(335) 3.234000e+23 0.000 83.226
754. CH2O*(19) + SX(53) ⇔ X(1) + SX(336) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -40.0-10.2-0.3+4.6
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(569.397,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 569.3 to 569.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 136.06
S298 (cal/mol*K) = 3.18
G298 (kcal/mol) = 135.11
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(53), SX(336); CH2O*(19), SX(336); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 569.3 to 569.4 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(53)=X(1)+SX(336) 3.234000e+23 0.000 136.089
755. CH2O*(19) + SX(53) ⇔ O*(11) + SX(352) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.4-2.6+3.7+6.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(360.313,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 86.12
S298 (cal/mol*K) = -4.43
G298 (kcal/mol) = 87.44
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+SX(53)=O*(11)+SX(352) 1.814000e+20 0.000 86.117
757. CH2O*(19) + SX(53) ⇔ CH2OX(176) + SX(259) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.4-4.1+2.7+6.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(389.221,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 389.0 to 389.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 92.98
S298 (cal/mol*K) = -2.45
G298 (kcal/mol) = 93.70
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 389.0 to 389.2 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(53)=CH2OX(176)+SX(259) 1.814000e+20 0.000 93.026
759. CH2O*(19) + SX(53) ⇔ O*(11) + SX(353) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.1-2.4+3.8+6.9
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(357.349,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 85.41
S298 (cal/mol*K) = -7.31
G298 (kcal/mol) = 87.59
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+SX(53)=O*(11)+SX(353) 1.814000e+20 0.000 85.408
760. CH2O*(19) + SX(53) ⇔ CHOX2(61) + CH3O2X(48) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.3-3.5+3.1+6.4
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(378.599,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 377.1 to 378.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 90.12
S298 (cal/mol*K) = -9.08
G298 (kcal/mol) = 92.83
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 377.1 to 378.6 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(53)=CHOX2(61)+CH3O2X(48) 1.814000e+20 0.000 90.487
761. CH2O*(19) + SX(53) ⇔ CH2OX(176) + SX(261) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -37.6-10.7-1.7+2.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(515.372,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 513.5 to 515.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 122.73
S298 (cal/mol*K) = -2.52
G298 (kcal/mol) = 123.48
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 513.5 to 515.4 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(53)=CH2OX(176)+SX(261) 1.814000e+20 0.000 123.177
763. CO2X(51) + SX(53) ⇔ X(1) + SX(354) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -95.5-39.3-20.6-11.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(1075.56,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 1074.6 to 1075.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 256.84
S298 (cal/mol*K) = 26.63
G298 (kcal/mol) = 248.90
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(53), SX(354); CO2X(51), SX(354); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 1074.6 to 1075.6 kJ/mol to match endothermicity of reaction. CO2X(51)+SX(53)=X(1)+SX(354) 7.620000e+20 0.000 257.064
764. CO2X(51) + SX(53) ⇔ X(1) + SX(355) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -116.7-49.9-27.6-16.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(1278.54,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 305.58
S298 (cal/mol*K) = 22.92
G298 (kcal/mol) = 298.75
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(53), SX(355); CO2X(51), SX(355); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO2X(51)+SX(53)=X(1)+SX(355) 7.620000e+20 0.000 305.579
765. O*(11) + SX(356) ⇔ COX(60) + SX(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -239.24
S298 (cal/mol*K) = -24.97
G298 (kcal/mol) = -231.80
! Template reaction: Surface_Abstraction ! Flux pairs: SX(356), SX(53); O*(11), COX(60); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(356)=COX(60)+SX(53) 3.298000e+21 0.000 0.000
767. CO2X3(228) + CH2OX(176) ⇔ COX(60) + SX(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -225.59
S298 (cal/mol*K) = -15.28
G298 (kcal/mol) = -221.04
! Template reaction: Surface_Abstraction ! Flux pairs: CO2X3(228), SX(53); CH2OX(176), COX(60); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CO2X3(228)+CH2OX(176)=COX(60)+SX(53) 2.780000e+21 0.101 4.541
769. X(1) + SX(357) ⇔ COX(60) + SX(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -225.24
S298 (cal/mol*K) = -27.43
G298 (kcal/mol) = -217.07
! Template reaction: Surface_Dissociation ! Flux pairs: SX(357), SX(53); SX(357), COX(60); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(357)=COX(60)+SX(53) 7.359755e+22 -0.106 6.489
770. X(1) + SX(358) ⇔ COX(60) + SX(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -225.20
S298 (cal/mol*K) = -18.93
G298 (kcal/mol) = -219.56
! Template reaction: Surface_Dissociation ! Flux pairs: SX(358), SX(53); SX(358), COX(60); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(358)=COX(60)+SX(53) 1.460000e+24 -0.213 12.978
771. O*(11) + SX(359) ⇔ CHOX2(61) + SX(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -159.58
S298 (cal/mol*K) = -21.13
G298 (kcal/mol) = -153.28
! Template reaction: Surface_Abstraction ! Flux pairs: SX(359), SX(53); O*(11), CHOX2(61); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(359)=CHOX2(61)+SX(53) 3.298000e+21 0.000 0.000
772. SX(303) + CH2OX(176) ⇔ CHOX2(61) + SX(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -148.15
S298 (cal/mol*K) = -14.12
G298 (kcal/mol) = -143.94
! Template reaction: Surface_Abstraction ! Flux pairs: SX(303), SX(53); CH2OX(176), CHOX2(61); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction SX(303)+CH2OX(176)=CHOX2(61)+SX(53) 2.780000e+21 0.101 4.541
774. X(1) + SX(360) ⇔ CHOX2(61) + SX(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -184.27
S298 (cal/mol*K) = -28.02
G298 (kcal/mol) = -175.92
! Template reaction: Surface_Dissociation ! Flux pairs: SX(360), SX(53); SX(360), CHOX2(61); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(360)=CHOX2(61)+SX(53) 7.359755e+22 -0.106 6.489
775. X(1) + SX(361) ⇔ CHOX2(61) + SX(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -147.76
S298 (cal/mol*K) = -17.78
G298 (kcal/mol) = -142.46
! Template reaction: Surface_Dissociation ! Flux pairs: SX(361), SX(53); SX(361), CHOX2(61); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(361)=CHOX2(61)+SX(53) 1.460000e+24 -0.213 12.978
777. HOCOX(62) ⇔ SX(362) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -60.0-24.0-12.0-6.0
SurfaceArrhenius(A=(1.11289e+12,'s^-1'), n=0, Ea=(689.462,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 family: Surface_Migration Ea raised from 689.3 to 689.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 164.74
S298 (cal/mol*K) = 12.40
G298 (kcal/mol) = 161.04
! Template reaction: Surface_Migration ! Flux pairs: HOCOX(62), SX(362); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Migration ! Ea raised from 689.3 to 689.5 kJ/mol to match endothermicity of reaction. HOCOX(62)=SX(362) 1.112889e+12 0.000 164.785
778. X(1) + HOCOX(62) ⇔ O*(11) + CHOX2(295) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.7-7.9+0.4+4.5
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(475.399,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 113.62
S298 (cal/mol*K) = 10.15
G298 (kcal/mol) = 110.60
! Template reaction: Surface_Dissociation ! Flux pairs: HOCOX(62), O*(11); HOCOX(62), CHOX2(295); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+HOCOX(62)=O*(11)+CHOX2(295) 8.733000e+20 0.000 113.623
779. X(1) + HOCOX(62) ⇔ O(T)X(227) + CHOX(175) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+10.3+13.3+14.8
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(176.789,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 42.25
S298 (cal/mol*K) = 0.32
G298 (kcal/mol) = 42.16
! Template reaction: Surface_Dissociation ! Flux pairs: HOCOX(62), CHOX(175); HOCOX(62), O(T)X(227); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+HOCOX(62)=O(T)X(227)+CHOX(175) 1.460000e+24 -0.213 42.254
780. CO2(4) + HOCOX(62) ⇔ SX(255) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(286.274,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 280.8 to 286.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 67.12
S298 (cal/mol*K) = -29.25
G298 (kcal/mol) = 75.83
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(255); HOCOX(62), SX(255); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 280.8 to 286.3 kJ/mol to match endothermicity of reaction. CO2(4)+HOCOX(62)=SX(255) 1.000e-01 0.000 68.421 STICK
781. CO2(4) + HOCOX(62) ⇔ SX(256) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(456.467,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 452.4 to 456.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 108.12
S298 (cal/mol*K) = -29.33
G298 (kcal/mol) = 116.86
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(256); HOCOX(62), SX(256); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 452.4 to 456.5 kJ/mol to match endothermicity of reaction. CO2(4)+HOCOX(62)=SX(256) 1.000e-01 0.000 109.098 STICK
782. HOCOX(62) + CH2O(6) ⇔ SX(363) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(204.576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 198.9 to 204.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 47.54
S298 (cal/mol*K) = -33.11
G298 (kcal/mol) = 57.40
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(363); HOCOX(62), SX(363); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 198.9 to 204.6 kJ/mol to match endothermicity of reaction. HOCOX(62)+CH2O(6)=SX(363) 5.000e-02 0.000 48.895 STICK
783. HOCOX(62) + CH2O(6) ⇔ SX(364) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(413.415,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 409.2 to 413.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 97.79
S298 (cal/mol*K) = -32.30
G298 (kcal/mol) = 107.42
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(364); HOCOX(62), SX(364); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 409.2 to 413.4 kJ/mol to match endothermicity of reaction. HOCOX(62)+CH2O(6)=SX(364) 5.000e-02 0.000 98.808 STICK
784. HOCOX(62) + HCOOH(7) ⇔ SX(350) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(284.319,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 280.8 to 284.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 67.11
S298 (cal/mol*K) = -25.44
G298 (kcal/mol) = 74.69
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(350); HOCOX(62), SX(350); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 280.8 to 284.3 kJ/mol to match endothermicity of reaction. HOCOX(62)+HCOOH(7)=SX(350) 5.000e-02 0.000 67.954 STICK
785. HOCOX(62) + HCOOH(7) ⇔ SX(351) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(486.288,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 484.7 to 486.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 115.85
S298 (cal/mol*K) = -29.15
G298 (kcal/mol) = 124.54
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(351); HOCOX(62), SX(351); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 484.7 to 486.3 kJ/mol to match endothermicity of reaction. HOCOX(62)+HCOOH(7)=SX(351) 5.000e-02 0.000 116.226 STICK
786. HOCOX(62) + HCOOCH3(9) ⇔ SX(365) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(287.329,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 284.2 to 287.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 67.92
S298 (cal/mol*K) = -27.43
G298 (kcal/mol) = 76.09
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(365); HOCOX(62), SX(365); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 284.2 to 287.3 kJ/mol to match endothermicity of reaction. HOCOX(62)+HCOOCH3(9)=SX(365) 5.000e-02 0.000 68.673 STICK
787. HOCOX(62) + HCOOCH3(9) ⇔ SX(366) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(489.298,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 488.1 to 489.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 116.66
S298 (cal/mol*K) = -31.14
G298 (kcal/mol) = 125.94
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(366); HOCOX(62), SX(366); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 488.1 to 489.3 kJ/mol to match endothermicity of reaction. HOCOX(62)+HCOOCH3(9)=SX(366) 5.000e-02 0.000 116.945 STICK
788. HO2X(180) + COX(60) ⇔ O*(11) + HOCOX(62) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -21.20
S298 (cal/mol*K) = -2.05
G298 (kcal/mol) = -20.59
! Template reaction: Surface_Abstraction ! Flux pairs: HO2X(180), HOCOX(62); COX(60), O*(11); ! Estimated using template [C#*;Donating] for rate rule [C#*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction HO2X(180)+COX(60)=O*(11)+HOCOX(62) 4.400000e+22 0.101 10.134
789. O2X2(179) + CHOX(175) ⇔ O*(11) + HOCOX(62) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -24.02
S298 (cal/mol*K) = -0.99
G298 (kcal/mol) = -23.73
! Template reaction: Surface_Abstraction ! Flux pairs: O2X2(179), HOCOX(62); CHOX(175), O*(11); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2X2(179)+CHOX(175)=O*(11)+HOCOX(62) 8.800000e+22 0.101 10.134
790. SX(367) ⇔ O*(11) + HOCOX(62) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.4+12.5+12.6+12.6
SurfaceArrhenius(A=(1.792e+11,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -94.92
S298 (cal/mol*K) = -15.82
G298 (kcal/mol) = -90.20
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(367), HOCOX(62); SX(367), O*(11); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Bidentate_Dissociation SX(367)=O*(11)+HOCOX(62) 1.792000e+11 0.422 0.000
791. X(1) + SX(368) ⇔ O*(11) + HOCOX(62) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+12.0+13.8+14.7
SurfaceArrhenius(A=(2.55105e+17,'m^2/(mol*s)'), n=0, Ea=(103.722,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -96.29
S298 (cal/mol*K) = -10.90
G298 (kcal/mol) = -93.04
! Template reaction: Surface_Dissociation ! Flux pairs: SX(368), HOCOX(62); SX(368), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(368)=O*(11)+HOCOX(62) 2.551045e+21 0.000 24.790
792. X(1) + SX(369) ⇔ OH*(12) + HOCOX(62) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.6+5.6+10.3+12.6
SurfaceArrhenius(A=(2.92e+20,'m^2/(mol*s)'), n=-0.213, Ea=(272.689,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = 65.17
S298 (cal/mol*K) = 5.08
G298 (kcal/mol) = 63.66
! Template reaction: Surface_Dissociation ! Flux pairs: SX(369), OH*(12); SX(369), HOCOX(62); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+SX(369)=OH*(12)+HOCOX(62) 2.920000e+24 -0.213 65.174
794. H2O*(13) + HOCOX(62) ⇔ H*(10) + SX(369) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -45.90
S298 (cal/mol*K) = -17.89
G298 (kcal/mol) = -40.57
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O*(13)+HOCOX(62)=H*(10)+SX(369) 2.073936e+17 0.937 29.088
795. O*(11) + SX(370) ⇔ CO*(14) + HOCOX(62) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -93.56
S298 (cal/mol*K) = -4.07
G298 (kcal/mol) = -92.35
! Template reaction: Surface_Abstraction ! Flux pairs: SX(370), HOCOX(62); O*(11), CO*(14); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(370)=CO*(14)+HOCOX(62) 3.298000e+21 0.000 0.000
797. SX(371) ⇔ CO*(14) + HOCOX(62) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -123.51
S298 (cal/mol*K) = -12.67
G298 (kcal/mol) = -119.74
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(371), HOCOX(62); SX(371), CO*(14); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(371)=CO*(14)+HOCOX(62) 8.960000e+10 0.422 0.000
798. X(1) + SX(372) ⇔ CO*(14) + HOCOX(62) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -85.66
S298 (cal/mol*K) = -5.79
G298 (kcal/mol) = -83.93
! Template reaction: Surface_Dissociation ! Flux pairs: SX(372), HOCOX(62); SX(372), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(372)=CO*(14)+HOCOX(62) 1.460000e+24 -0.213 12.978
799. CO*(14) + HOCOX(62) ⇔ X(1) + SX(282) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -51.2-16.8-5.4+0.4
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(658.82,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 657.1 to 658.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 157.06
S298 (cal/mol*K) = 20.47
G298 (kcal/mol) = 150.96
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HOCOX(62), SX(282); CO*(14), SX(282); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 657.1 to 658.8 kJ/mol to match endothermicity of reaction. CO*(14)+HOCOX(62)=X(1)+SX(282) 3.799000e+21 0.000 157.462
800. CO2*(15) + HOCOX(62) ⇔ X(1) + SX(255) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.8+4.8+9.3+11.6
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(259.831,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 253.7 to 259.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 60.65
S298 (cal/mol*K) = -6.72
G298 (kcal/mol) = 62.65
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HOCOX(62), SX(255); CO2*(15), SX(255); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 253.7 to 259.8 kJ/mol to match endothermicity of reaction. CO2*(15)+HOCOX(62)=X(1)+SX(255) 2.325841e+22 0.000 62.101
801. CO2*(15) + HOCOX(62) ⇔ X(1) + SX(256) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.4-5.1+2.3+6.0
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(430.025,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 425.3 to 430.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 101.65
S298 (cal/mol*K) = -6.80
G298 (kcal/mol) = 103.68
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HOCOX(62), SX(256); CO2*(15), SX(256); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 425.3 to 430.0 kJ/mol to match endothermicity of reaction. CO2*(15)+HOCOX(62)=X(1)+SX(256) 7.849146e+22 -0.517 102.778
802. CO2*(15) + HOCOX(62) ⇔ O*(11) + SX(373) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.5+0.0+5.5+8.3
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(316.398,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 315.5 to 316.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 75.41
S298 (cal/mol*K) = -1.61
G298 (kcal/mol) = 75.89
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 315.5 to 316.4 kJ/mol to match endothermicity of reaction. CO2*(15)+HOCOX(62)=O*(11)+SX(373) 3.628000e+20 0.000 75.621
803. CO2*(15) + HOCOX(62) ⇔ COX(60) + CHO3X(93) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -18.09
S298 (cal/mol*K) = -10.10
G298 (kcal/mol) = -15.08
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+HOCOX(62)=COX(60)+CHO3X(93) 3.628000e+20 0.000 9.685
804. CO2*(15) + HOCOX(62) ⇔ CO3X2(244) + CHOX(175) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.3+3.6+7.9+10.1
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(247.481,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 245.3 to 247.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 58.64
S298 (cal/mol*K) = -2.18
G298 (kcal/mol) = 59.29
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 245.3 to 247.5 kJ/mol to match endothermicity of reaction. CO2*(15)+HOCOX(62)=CO3X2(244)+CHOX(175) 3.628000e+20 0.000 59.149
805. CO2*(15) + HOCOX(62) ⇔ O*(11) + SX(372) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.4+0.6+5.9+8.6
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(306.245,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 302.4 to 306.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 72.26
S298 (cal/mol*K) = -10.20
G298 (kcal/mol) = 75.30
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 302.4 to 306.2 kJ/mol to match endothermicity of reaction. CO2*(15)+HOCOX(62)=O*(11)+SX(372) 3.628000e+20 0.000 73.194
806. CO2*(15) + HOCOX(62) ⇔ COX(60) + CHO3X(94) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.5+7.5+10.5+12.0
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(173.064,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 41.36
S298 (cal/mol*K) = -8.10
G298 (kcal/mol) = 43.78
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+HOCOX(62)=COX(60)+CHO3X(94) 3.628000e+20 0.000 41.363
807. CO2*(15) + HOCOX(62) ⇔ CO3X2(245) + CHOX(175) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.9-3.7+3.1+6.4
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(387.726,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 385.2 to 387.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 92.06
S298 (cal/mol*K) = 1.51
G298 (kcal/mol) = 91.61
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 385.2 to 387.7 kJ/mol to match endothermicity of reaction. CO2*(15)+HOCOX(62)=CO3X2(245)+CHOX(175) 3.628000e+20 0.000 92.669
808. X(1) + SX(374) ⇔ HCO*(16) + HOCOX(62) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.5+15.5+16.5+17.0
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(58.572,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 14.00
S298 (cal/mol*K) = 4.11
G298 (kcal/mol) = 12.77
! Template reaction: Surface_Dissociation ! Flux pairs: SX(374), HCO*(16); SX(374), HOCOX(62); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(374)=HCO*(16)+HOCOX(62) 7.359755e+22 -0.106 13.999
809. HCO*(16) + HOCOX(62) ⇔ X(1) + SX(313) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -65.9-24.5-10.7-3.8
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(792.104,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 791.3 to 792.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 189.11
S298 (cal/mol*K) = 4.40
G298 (kcal/mol) = 187.80
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HOCOX(62), SX(313); HCO*(16), SX(313); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 791.3 to 792.1 kJ/mol to match endothermicity of reaction. HCO*(16)+HOCOX(62)=X(1)+SX(313) 7.620000e+20 0.000 189.318
810. HCOO*(17) + HOCOX(62) ⇔ O*(11) + SX(374) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -35.98
S298 (cal/mol*K) = -11.24
G298 (kcal/mol) = -32.63
! Template reaction: Surface_Abstraction ! Flux pairs: HCOO*(17), SX(374); HOCOX(62), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HCOO*(17)+HOCOX(62)=O*(11)+SX(374) 1.390000e+21 0.101 4.541
811. X(1) + SX(375) ⇔ HCOO*(17) + HOCOX(62) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.4+6.5+10.8+13.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(248.66,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 59.43
S298 (cal/mol*K) = 3.18
G298 (kcal/mol) = 58.48
! Template reaction: Surface_Dissociation ! Flux pairs: SX(375), HCOO*(17); SX(375), HOCOX(62); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(375)=HCOO*(17)+HOCOX(62) 1.460000e+24 -0.213 59.431
812. COOH*(18) + HOCOX(62) ⇔ CO*(14) + SX(369) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -84.25
S298 (cal/mol*K) = -14.61
G298 (kcal/mol) = -79.89
! Template reaction: Surface_Abstraction ! Flux pairs: COOH*(18), SX(369); HOCOX(62), CO*(14); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction COOH*(18)+HOCOX(62)=CO*(14)+SX(369) 1.390000e+21 0.101 4.541
813. X(1) + SX(376) ⇔ COOH*(18) + HOCOX(62) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+9.0+12.2+13.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(182.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 43.51
S298 (cal/mol*K) = 10.42
G298 (kcal/mol) = 40.41
! Template reaction: Surface_Dissociation ! Flux pairs: SX(376), COOH*(18); SX(376), HOCOX(62); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(376)=COOH*(18)+HOCOX(62) 7.359755e+22 -0.106 43.513
814. COOH*(18) + HOCOX(62) ⇔ X(1) + SX(377) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -60.1-21.6-8.8-2.4
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(736.95,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 734.6 to 737.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 175.56
S298 (cal/mol*K) = -2.47
G298 (kcal/mol) = 176.30
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HOCOX(62), SX(377); COOH*(18), SX(377); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 734.6 to 737.0 kJ/mol to match endothermicity of reaction. COOH*(18)+HOCOX(62)=X(1)+SX(377) 7.620000e+20 0.000 176.135
816. HOCOX(62) + CH2O*(19) ⇔ H*(10) + SX(374) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -35.28
S298 (cal/mol*K) = -19.05
G298 (kcal/mol) = -29.60
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW HOCOX(62)+CH2O*(19)=H*(10)+SX(374) 2.073936e+17 0.937 29.088
817. HOCOX(62) + CH2O*(19) ⇔ X(1) + SX(363) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.3+5.0+9.5+11.7
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(255.202,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW Ea raised from 251.1 to 255.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 60.02
S298 (cal/mol*K) = -13.65
G298 (kcal/mol) = 64.09
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HOCOX(62), SX(363); CH2O*(19), SX(363); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW ! Ea raised from 251.1 to 255.2 kJ/mol to match endothermicity of reaction. HOCOX(62)+CH2O*(19)=X(1)+SX(363) 2.176000e+22 0.000 60.995
818. HOCOX(62) + CH2O*(19) ⇔ X(1) + SX(364) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.0-4.7+3.4+7.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(464.041,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 461.4 to 464.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 110.28
S298 (cal/mol*K) = -12.83
G298 (kcal/mol) = 114.10
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HOCOX(62), SX(364); CH2O*(19), SX(364); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 461.4 to 464.0 kJ/mol to match endothermicity of reaction. HOCOX(62)+CH2O*(19)=X(1)+SX(364) 3.234000e+23 0.000 110.908
819. HOCOX(62) + CH2O*(19) ⇔ O*(11) + SX(378) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.7-4.2+2.6+6.0
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(391.973,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 93.68
S298 (cal/mol*K) = -6.44
G298 (kcal/mol) = 95.60
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW HOCOX(62)+CH2O*(19)=O*(11)+SX(378) 1.814000e+20 0.000 93.684
821. HOCOX(62) + CH2O*(19) ⇔ CHOX(175) + SX(259) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+8.1+10.8+12.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(155.773,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 155.5 to 155.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 37.16
S298 (cal/mol*K) = -7.22
G298 (kcal/mol) = 39.31
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 155.5 to 155.8 kJ/mol to match endothermicity of reaction. HOCOX(62)+CH2O*(19)=CHOX(175)+SX(259) 1.814000e+20 0.000 37.231
822. HOCOX(62) + CH2O*(19) ⇔ O*(11) + SX(379) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.3+2.5+7.1+9.4
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(263.962,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 261.9 to 264.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 62.60
S298 (cal/mol*K) = -14.95
G298 (kcal/mol) = 67.05
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 261.9 to 264.0 kJ/mol to match endothermicity of reaction. HOCOX(62)+CH2O*(19)=O*(11)+SX(379) 1.814000e+20 0.000 63.088
823. HOCOX(62) + CH2O*(19) ⇔ COX(60) + CH3O2X(48) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(128.681,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 30.76
S298 (cal/mol*K) = -16.28
G298 (kcal/mol) = 35.61
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW HOCOX(62)+CH2O*(19)=COX(60)+CH3O2X(48) 1.814000e+20 0.000 30.755
824. HOCOX(62) + CH2O*(19) ⇔ CHOX(175) + SX(261) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.2+1.5+6.4+8.9
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(281.924,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 279.9 to 281.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 66.91
S298 (cal/mol*K) = -7.29
G298 (kcal/mol) = 69.08
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 279.9 to 281.9 kJ/mol to match endothermicity of reaction. HOCOX(62)+CH2O*(19)=CHOX(175)+SX(261) 1.814000e+20 0.000 67.382
825. HOCOX(62) + CH3O*(20) ⇔ O*(11) + SX(380) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -54.97
S298 (cal/mol*K) = -4.91
G298 (kcal/mol) = -53.51
! Template reaction: Surface_Abstraction ! Flux pairs: CH3O*(20), SX(380); HOCOX(62), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HOCOX(62)+CH3O*(20)=O*(11)+SX(380) 1.390000e+21 0.101 4.541
826. X(1) + SX(381) ⇔ HOCOX(62) + CH3O*(20) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.4+6.5+10.8+13.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(249.201,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 59.56
S298 (cal/mol*K) = 1.98
G298 (kcal/mol) = 58.97
! Template reaction: Surface_Dissociation ! Flux pairs: SX(381), CH3O*(20); SX(381), HOCOX(62); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(381)=HOCOX(62)+CH3O*(20) 1.460000e+24 -0.213 59.560
827. HOCOX(62) + CH3O2*(21) ⇔ O*(11) + SX(382) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -51.12
S298 (cal/mol*K) = -9.66
G298 (kcal/mol) = -48.24
! Template reaction: Surface_Abstraction ! Flux pairs: CH3O2*(21), SX(382); HOCOX(62), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HOCOX(62)+CH3O2*(21)=O*(11)+SX(382) 1.390000e+21 0.101 4.541
828. X(1) + SX(383) ⇔ HOCOX(62) + CH3O2*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.9+4.8+9.6+12.1
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(282.704,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 67.57
S298 (cal/mol*K) = 10.31
G298 (kcal/mol) = 64.50
! Template reaction: Surface_Dissociation ! Flux pairs: SX(383), CH3O2*(21); SX(383), HOCOX(62); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(383)=HOCOX(62)+CH3O2*(21) 1.460000e+24 -0.213 67.568
829. HOCOX(62) + CH3OH*(22) ⇔ OH*(12) + SX(380) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-C-3R;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -37.78
S298 (cal/mol*K) = -11.53
G298 (kcal/mol) = -34.34
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-C-3R;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW HOCOX(62)+CH3OH*(22)=OH*(12)+SX(380) 1.036968e+17 0.937 29.088
831. HOCOX(62) + CH3OH*(22) ⇔ SX(369) + CH3X(55) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -54.44
S298 (cal/mol*K) = -10.80
G298 (kcal/mol) = -51.22
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW HOCOX(62)+CH3OH*(22)=SX(369)+CH3X(55) 1.036968e+17 0.937 29.088
833. HOCOX(62) + CH3OH*(22) ⇔ H*(10) + SX(382) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -40.47
S298 (cal/mol*K) = -9.67
G298 (kcal/mol) = -37.59
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW HOCOX(62)+CH3OH*(22)=H*(10)+SX(382) 3.110904e+17 0.937 29.088
834. HOCOX(62) + CH3OH*(22) ⇔ H*(10) + SX(381) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -45.13
S298 (cal/mol*K) = -13.02
G298 (kcal/mol) = -41.25
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW HOCOX(62)+CH3OH*(22)=H*(10)+SX(381) 1.036968e+17 0.937 29.088
835. O*(11) + SX(371) ⇔ CO2X(51) + HOCOX(62) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -149.98
S298 (cal/mol*K) = -20.07
G298 (kcal/mol) = -144.00
! Template reaction: Surface_Abstraction ! Flux pairs: SX(371), CO2X(51); O*(11), HOCOX(62); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(371)=CO2X(51)+HOCOX(62) 3.298000e+21 0.000 0.000
836. CO*(14) + SX(367) ⇔ CO2X(51) + HOCOX(62) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -121.38
S298 (cal/mol*K) = -23.22
G298 (kcal/mol) = -114.46
! Template reaction: Surface_Abstraction ! Flux pairs: SX(367), CO2X(51); CO*(14), HOCOX(62); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CO*(14)+SX(367)=CO2X(51)+HOCOX(62) 2.780000e+21 0.101 4.541
837. X(1) + SX(384) ⇔ CO2X(51) + HOCOX(62) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -112.42
S298 (cal/mol*K) = -13.19
G298 (kcal/mol) = -108.49
! Template reaction: Surface_Dissociation ! Flux pairs: SX(384), CO2X(51); SX(384), HOCOX(62); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(384)=CO2X(51)+HOCOX(62) 7.359755e+22 -0.106 6.489
838. X(1) + SX(385) ⇔ CO2X(51) + HOCOX(62) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -146.11
S298 (cal/mol*K) = -24.78
G298 (kcal/mol) = -138.72
! Template reaction: Surface_Dissociation ! Flux pairs: SX(385), CO2X(51); SX(385), HOCOX(62); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(385)=CO2X(51)+HOCOX(62) 1.460000e+24 -0.213 12.978
839. CO2X(51) + HOCOX(62) ⇔ X(1) + SX(386) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -124.7-53.9-30.3-18.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(1354.83,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 1354.2 to 1354.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 323.66
S298 (cal/mol*K) = 16.87
G298 (kcal/mol) = 318.63
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HOCOX(62), SX(386); CO2X(51), SX(386); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 1354.2 to 1354.8 kJ/mol to match endothermicity of reaction. CO2X(51)+HOCOX(62)=X(1)+SX(386) 7.620000e+20 0.000 323.813
840. O*(11) + SX(387) ⇔ COX(60) + HOCOX(62) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -259.54
S298 (cal/mol*K) = -21.61
G298 (kcal/mol) = -253.10
! Template reaction: Surface_Abstraction ! Flux pairs: SX(387), HOCOX(62); O*(11), COX(60); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(387)=COX(60)+HOCOX(62) 3.298000e+21 0.000 0.000
841. CO2X3(228) + CHOX(175) ⇔ COX(60) + HOCOX(62) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -169.77
S298 (cal/mol*K) = -10.50
G298 (kcal/mol) = -166.64
! Template reaction: Surface_Abstraction ! Flux pairs: CO2X3(228), HOCOX(62); CHOX(175), COX(60); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CO2X3(228)+CHOX(175)=COX(60)+HOCOX(62) 8.800000e+22 0.101 10.134
842. O*(11) + SX(388) ⇔ COX(60) + HOCOX(62) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -224.37
S298 (cal/mol*K) = -25.45
G298 (kcal/mol) = -216.79
! Template reaction: Surface_Abstraction ! Flux pairs: SX(388), COX(60); O*(11), HOCOX(62); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(388)=COX(60)+HOCOX(62) 3.298000e+21 0.000 0.000
843. CX(31) + SX(367) ⇔ COX(60) + HOCOX(62) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -133.86
S298 (cal/mol*K) = -19.48
G298 (kcal/mol) = -128.06
! Template reaction: Surface_Abstraction ! Flux pairs: SX(367), COX(60); CX(31), HOCOX(62); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(31)+SX(367)=COX(60)+HOCOX(62) 4.860000e+21 -0.312 28.418
844. SX(389) ⇔ COX(60) + HOCOX(62) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -238.35
S298 (cal/mol*K) = -32.41
G298 (kcal/mol) = -228.69
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(389), HOCOX(62); SX(389), COX(60); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(389)=COX(60)+HOCOX(62) 8.960000e+10 0.422 0.000
845. X(1) + SX(390) ⇔ COX(60) + HOCOX(62) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -243.28
S298 (cal/mol*K) = -12.89
G298 (kcal/mol) = -239.44
! Template reaction: Surface_Dissociation ! Flux pairs: SX(390), HOCOX(62); SX(390), COX(60); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(390)=COX(60)+HOCOX(62) 1.460000e+24 -0.213 12.978
846. X(1) + SX(391) ⇔ COX(60) + HOCOX(62) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -121.96
S298 (cal/mol*K) = -9.45
G298 (kcal/mol) = -119.15
! Template reaction: Surface_Dissociation ! Flux pairs: SX(391), COX(60); SX(391), HOCOX(62); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(391)=COX(60)+HOCOX(62) 1.460000e+24 -0.213 12.978
848. O*(11) + SX(392) ⇔ CHOX2(61) + HOCOX(62) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -179.88
S298 (cal/mol*K) = -17.77
G298 (kcal/mol) = -174.58
! Template reaction: Surface_Abstraction ! Flux pairs: SX(392), HOCOX(62); O*(11), CHOX2(61); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(392)=CHOX2(61)+HOCOX(62) 3.298000e+21 0.000 0.000
850. CHOX(175) + SX(303) ⇔ CHOX2(61) + HOCOX(62) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -92.33
S298 (cal/mol*K) = -9.35
G298 (kcal/mol) = -89.55
! Template reaction: Surface_Abstraction ! Flux pairs: SX(303), HOCOX(62); CHOX(175), CHOX2(61); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CHOX(175)+SX(303)=CHOX2(61)+HOCOX(62) 8.800000e+22 0.101 10.134
851. O*(11) + SX(393) ⇔ CHOX2(61) + HOCOX(62) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -172.64
S298 (cal/mol*K) = -21.53
G298 (kcal/mol) = -166.23
! Template reaction: Surface_Abstraction ! Flux pairs: SX(393), CHOX2(61); O*(11), HOCOX(62); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(393)=CHOX2(61)+HOCOX(62) 3.298000e+21 0.000 0.000
852. CHX(32) + SX(367) ⇔ CHOX2(61) + HOCOX(62) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -102.25
S298 (cal/mol*K) = -13.76
G298 (kcal/mol) = -98.15
! Template reaction: Surface_Abstraction ! Flux pairs: SX(367), CHOX2(61); CHX(32), HOCOX(62); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CHX(32)+SX(367)=CHOX2(61)+HOCOX(62) 8.800000e+22 0.101 10.134
854. SX(394) ⇔ CHOX2(61) + HOCOX(62) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -158.68
S298 (cal/mol*K) = -28.57
G298 (kcal/mol) = -150.17
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(394), HOCOX(62); SX(394), CHOX2(61); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(394)=CHOX2(61)+HOCOX(62) 8.960000e+10 0.422 0.000
855. X(1) + SX(395) ⇔ CHOX2(61) + HOCOX(62) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -165.84
S298 (cal/mol*K) = -11.73
G298 (kcal/mol) = -162.34
! Template reaction: Surface_Dissociation ! Flux pairs: SX(395), HOCOX(62); SX(395), CHOX2(61); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(395)=CHOX2(61)+HOCOX(62) 1.460000e+24 -0.213 12.978
856. X(1) + SX(396) ⇔ CHOX2(61) + HOCOX(62) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -170.11
S298 (cal/mol*K) = -20.49
G298 (kcal/mol) = -164.00
! Template reaction: Surface_Dissociation ! Flux pairs: SX(396), CHOX2(61); SX(396), HOCOX(62); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(396)=CHOX2(61)+HOCOX(62) 1.460000e+24 -0.213 12.978
857. O*(11) + SX(397) ⇔ HOCOX(62) + SX(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -148.21
S298 (cal/mol*K) = -25.14
G298 (kcal/mol) = -140.72
! Template reaction: Surface_Abstraction ! Flux pairs: SX(397), SX(53); O*(11), HOCOX(62); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(397)=HOCOX(62)+SX(53) 3.298000e+21 0.000 0.000
858. HOCOX(62) + SX(53) ⇔ CHOX2(61) + SX(369) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -25.57
S298 (cal/mol*K) = -2.15
G298 (kcal/mol) = -24.93
! Template reaction: Surface_Abstraction ! Flux pairs: SX(53), SX(369); HOCOX(62), CHOX2(61); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction HOCOX(62)+SX(53)=CHOX2(61)+SX(369) 1.390000e+21 0.101 4.541
859. SX(367) + CH2OX(176) ⇔ HOCOX(62) + SX(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -134.70
S298 (cal/mol*K) = -19.65
G298 (kcal/mol) = -128.85
! Template reaction: Surface_Abstraction ! Flux pairs: SX(367), SX(53); CH2OX(176), HOCOX(62); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction SX(367)+CH2OX(176)=HOCOX(62)+SX(53) 2.780000e+21 0.101 4.541
860. X(1) + SX(398) ⇔ HOCOX(62) + SX(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -134.21
S298 (cal/mol*K) = -27.60
G298 (kcal/mol) = -125.98
! Template reaction: Surface_Dissociation ! Flux pairs: SX(398), SX(53); SX(398), HOCOX(62); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(398)=HOCOX(62)+SX(53) 7.359755e+22 -0.106 6.489
861. X(1) + SX(399) ⇔ HOCOX(62) + SX(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -136.87
S298 (cal/mol*K) = -23.83
G298 (kcal/mol) = -129.77
! Template reaction: Surface_Dissociation ! Flux pairs: SX(399), SX(53); SX(399), HOCOX(62); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(399)=HOCOX(62)+SX(53) 1.460000e+24 -0.213 12.978
862. O*(11) + SX(400) ⇔ HOCOX(62) + HOCOX(62) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -168.51
S298 (cal/mol*K) = -21.78
G298 (kcal/mol) = -162.01
! Template reaction: Surface_Abstraction ! Flux pairs: SX(400), HOCOX(62); O*(11), HOCOX(62); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(400)=HOCOX(62)+HOCOX(62) 3.298000e+21 0.000 0.000
863. HOCOX(62) + HOCOX(62) ⇔ COX(60) + SX(369) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -84.93
S298 (cal/mol*K) = -9.36
G298 (kcal/mol) = -82.15
! Template reaction: Surface_Abstraction ! Flux pairs: HOCOX(62), SX(369); HOCOX(62), COX(60); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction HOCOX(62)+HOCOX(62)=COX(60)+SX(369) 1.390000e+21 0.101 4.541
864. CHOX(175) + SX(367) ⇔ HOCOX(62) + HOCOX(62) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -78.88
S298 (cal/mol*K) = -14.87
G298 (kcal/mol) = -74.45
! Template reaction: Surface_Abstraction ! Flux pairs: SX(367), HOCOX(62); CHOX(175), HOCOX(62); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CHOX(175)+SX(367)=HOCOX(62)+HOCOX(62) 8.800000e+22 0.101 10.134
865. SX(401) ⇔ HOCOX(62) + HOCOX(62) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -147.31
S298 (cal/mol*K) = -31.21
G298 (kcal/mol) = -138.01
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(401), HOCOX(62); SX(401), HOCOX(62); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(401)=HOCOX(62)+HOCOX(62) 8.960000e+10 0.422 0.000
866. X(1) + SX(402) ⇔ HOCOX(62) + HOCOX(62) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -154.95
S298 (cal/mol*K) = -17.78
G298 (kcal/mol) = -149.65
! Template reaction: Surface_Dissociation ! Flux pairs: SX(402), HOCOX(62); SX(402), HOCOX(62); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(402)=HOCOX(62)+HOCOX(62) 1.460000e+24 -0.213 12.978
870. HO2X(180) + CHX(32) ⇔ O*(11) + CH2OX(176) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -48.11
S298 (cal/mol*K) = -3.37
G298 (kcal/mol) = -47.11
! Template reaction: Surface_Abstraction ! Flux pairs: HO2X(180), CH2OX(176); CHX(32), O*(11); ! Estimated using template [C#*;Donating] for rate rule [C#*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction HO2X(180)+CHX(32)=O*(11)+CH2OX(176) 4.400000e+22 0.101 10.134
878. SX(346) ⇔ CO*(14) + CH2OX(176) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -58.96
S298 (cal/mol*K) = -1.79
G298 (kcal/mol) = -58.42
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(346), CH2OX(176); SX(346), CO*(14); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(346)=CO*(14)+CH2OX(176) 8.960000e+10 0.422 0.000
879. CO2*(15) + CH2OX(176) ⇔ CHX(32) + CHO3X(93) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 8.82
S298 (cal/mol*K) = -8.78
G298 (kcal/mol) = 11.44
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH2OX(176)=CHX(32)+CHO3X(93) 3.628000e+20 0.000 9.685
881. CO2*(15) + CH2OX(176) ⇔ CHX(32) + CHO3X(94) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.3+1.6+6.6+9.1
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(285.667,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 68.28
S298 (cal/mol*K) = -6.78
G298 (kcal/mol) = 70.30
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH2OX(176)=CHX(32)+CHO3X(94) 3.628000e+20 0.000 68.276
886. X(1) + SX(149) ⇔ HCOO*(17) + CH2OX(176) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 11.10
S298 (cal/mol*K) = -4.30
G298 (kcal/mol) = 12.38
! Template reaction: Surface_Dissociation ! Flux pairs: SX(149), HCOO*(17); SX(149), CH2OX(176); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(149)=HCOO*(17)+CH2OX(176) 1.460000e+24 -0.213 12.978
888. X(1) + SX(404) ⇔ COOH*(18) + CH2OX(176) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.2+15.9+16.7+17.2
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(51.5731,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 12.33
S298 (cal/mol*K) = 4.84
G298 (kcal/mol) = 10.88
! Template reaction: Surface_Dissociation ! Flux pairs: SX(404), COOH*(18); SX(404), CH2OX(176); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(404)=COOH*(18)+CH2OX(176) 7.359755e+22 -0.106 12.326
893. CH2O*(19) + CH2OX(176) ⇔ CHX(32) + CH3O2X(48) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.9+3.7+7.9+10.0
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(241.285,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 57.67
S298 (cal/mol*K) = -14.96
G298 (kcal/mol) = 62.13
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+CH2OX(176)=CHX(32)+CH3O2X(48) 1.814000e+20 0.000 57.668
895. CH2OX(176) + CH3O*(20) ⇔ O*(11) + SX(405) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -2.70
S298 (cal/mol*K) = -0.01
G298 (kcal/mol) = -2.70
! Template reaction: Surface_Abstraction ! Flux pairs: CH3O*(20), SX(405); CH2OX(176), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2OX(176)+CH3O*(20)=O*(11)+SX(405) 1.390000e+21 0.101 4.541
896. X(1) + SX(163) ⇔ CH2OX(176) + CH3O*(20) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -3.09
S298 (cal/mol*K) = -10.54
G298 (kcal/mol) = 0.05
! Template reaction: Surface_Dissociation ! Flux pairs: SX(163), CH3O*(20); SX(163), CH2OX(176); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(163)=CH2OX(176)+CH3O*(20) 1.460000e+24 -0.213 12.978
897. CH2OX(176) + CH3O2*(21) ⇔ O*(11) + SX(406) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -2.30
S298 (cal/mol*K) = -7.31
G298 (kcal/mol) = -0.12
! Template reaction: Surface_Abstraction ! Flux pairs: CH3O2*(21), SX(406); CH2OX(176), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2OX(176)+CH3O2*(21)=O*(11)+SX(406) 1.390000e+21 0.101 4.541
898. X(1) + SX(407) ⇔ CH2OX(176) + CH3O2*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 5.04
S298 (cal/mol*K) = -3.87
G298 (kcal/mol) = 6.19
! Template reaction: Surface_Dissociation ! Flux pairs: SX(407), CH3O2*(21); SX(407), CH2OX(176); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(407)=CH2OX(176)+CH3O2*(21) 1.460000e+24 -0.213 12.978
899. CH2OX(176) + CH3OH*(22) ⇔ OH*(12) + SX(405) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-C-3R;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 14.50
S298 (cal/mol*K) = -6.64
G298 (kcal/mol) = 16.48
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-C-3R;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CH2OX(176)+CH3OH*(22)=OH*(12)+SX(405) 1.036968e+17 0.937 29.088
903. CH2OX(176) + CH3OH*(22) ⇔ H*(10) + SX(406) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 8.35
S298 (cal/mol*K) = -7.33
G298 (kcal/mol) = 10.54
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CH2OX(176)+CH3OH*(22)=H*(10)+SX(406) 3.110904e+17 0.937 29.088
904. CH2OX(176) + CH3OH*(22) ⇔ H*(10) + SX(163) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 17.52
S298 (cal/mol*K) = -0.51
G298 (kcal/mol) = 17.67
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CH2OX(176)+CH3OH*(22)=H*(10)+SX(163) 1.036968e+17 0.937 29.088
905. O*(11) + SX(346) ⇔ CO2X(51) + CH2OX(176) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -85.42
S298 (cal/mol*K) = -9.18
G298 (kcal/mol) = -82.69
! Template reaction: Surface_Abstraction ! Flux pairs: SX(346), CO2X(51); O*(11), CH2OX(176); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(346)=CO2X(51)+CH2OX(176) 3.298000e+21 0.000 0.000
906. X(1) + SX(349) ⇔ CO2X(51) + CH2OX(176) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -77.65
S298 (cal/mol*K) = -10.93
G298 (kcal/mol) = -74.39
! Template reaction: Surface_Dissociation ! Flux pairs: SX(349), CO2X(51); SX(349), CH2OX(176); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(349)=CO2X(51)+CH2OX(176) 7.359755e+22 -0.106 6.489
907. X(1) + SX(348) ⇔ CO2X(51) + CH2OX(176) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -98.12
S298 (cal/mol*K) = -25.39
G298 (kcal/mol) = -90.56
! Template reaction: Surface_Dissociation ! Flux pairs: SX(348), CO2X(51); SX(348), CH2OX(176); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(348)=CO2X(51)+CH2OX(176) 1.460000e+24 -0.213 12.978
910. O*(11) + SX(408) ⇔ COX(60) + CH2OX(176) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -97.68
S298 (cal/mol*K) = -4.83
G298 (kcal/mol) = -96.24
! Template reaction: Surface_Abstraction ! Flux pairs: SX(408), COX(60); O*(11), CH2OX(176); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(408)=COX(60)+CH2OX(176) 3.298000e+21 0.000 0.000
912. SX(356) ⇔ COX(60) + CH2OX(176) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -199.46
S298 (cal/mol*K) = -21.14
G298 (kcal/mol) = -193.16
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(356), CH2OX(176); SX(356), COX(60); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(356)=COX(60)+CH2OX(176) 8.960000e+10 0.422 0.000
913. X(1) + SX(409) ⇔ COX(60) + CH2OX(176) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -155.61
S298 (cal/mol*K) = 20.16
G298 (kcal/mol) = -161.62
! Template reaction: Surface_Dissociation ! Flux pairs: SX(409), COX(60); SX(409), CH2OX(176); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(409)=COX(60)+CH2OX(176) 1.460000e+24 -0.213 12.978
917. O*(11) + SX(410) ⇔ CHOX2(61) + CH2OX(176) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -72.72
S298 (cal/mol*K) = -2.73
G298 (kcal/mol) = -71.90
! Template reaction: Surface_Abstraction ! Flux pairs: SX(410), CHOX2(61); O*(11), CH2OX(176); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(410)=CHOX2(61)+CH2OX(176) 3.298000e+21 0.000 0.000
920. SX(359) ⇔ CHOX2(61) + CH2OX(176) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -119.79
S298 (cal/mol*K) = -17.30
G298 (kcal/mol) = -114.64
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(359), CH2OX(176); SX(359), CHOX2(61); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(359)=CHOX2(61)+CH2OX(176) 8.960000e+10 0.422 0.000
921. X(1) + SX(411) ⇔ CHOX2(61) + CH2OX(176) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -106.43
S298 (cal/mol*K) = -14.08
G298 (kcal/mol) = -102.23
! Template reaction: Surface_Dissociation ! Flux pairs: SX(411), CHOX2(61); SX(411), CH2OX(176); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(411)=CHOX2(61)+CH2OX(176) 1.460000e+24 -0.213 12.978
922. O*(11) + SX(412) ⇔ CH2OX(176) + SX(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.8+17.8+17.8+17.8
SurfaceArrhenius(A=(6.596e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -49.31
S298 (cal/mol*K) = -2.90
G298 (kcal/mol) = -48.45
! Template reaction: Surface_Abstraction ! Flux pairs: SX(412), SX(53); O*(11), CH2OX(176); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O*(11)+SX(412)=CH2OX(176)+SX(53) 6.596000e+21 0.000 0.000
925. X(1) + SX(413) ⇔ CH2OX(176) + SX(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -84.10
S298 (cal/mol*K) = -21.16
G298 (kcal/mol) = -77.79
! Template reaction: Surface_Dissociation ! Flux pairs: SX(413), SX(53); SX(413), CH2OX(176); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(413)=CH2OX(176)+SX(53) 7.359755e+22 -0.106 6.489
926. X(1) + SX(414) ⇔ CH2OX(176) + SX(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.2+17.0+17.9+18.3
SurfaceArrhenius(A=(2.92e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -88.89
S298 (cal/mol*K) = -23.06
G298 (kcal/mol) = -82.02
! Template reaction: Surface_Dissociation ! Flux pairs: SX(414), SX(53); SX(414), CH2OX(176); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+SX(414)=CH2OX(176)+SX(53) 2.920000e+24 -0.213 12.978
927. HOCOX(62) + CH2OX(176) ⇔ CHX(32) + SX(369) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -58.02
S298 (cal/mol*K) = -8.03
G298 (kcal/mol) = -55.63
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(176), SX(369); HOCOX(62), CHX(32); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction HOCOX(62)+CH2OX(176)=CHX(32)+SX(369) 1.390000e+21 0.101 4.541
929. O*(11) + SX(415) ⇔ HOCOX(62) + CH2OX(176) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -59.88
S298 (cal/mol*K) = -9.95
G298 (kcal/mol) = -56.91
! Template reaction: Surface_Abstraction ! Flux pairs: SX(415), HOCOX(62); O*(11), CH2OX(176); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(415)=HOCOX(62)+CH2OX(176) 3.298000e+21 0.000 0.000
932. SX(397) ⇔ HOCOX(62) + CH2OX(176) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -108.42
S298 (cal/mol*K) = -21.32
G298 (kcal/mol) = -102.07
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(397), CH2OX(176); SX(397), HOCOX(62); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(397)=HOCOX(62)+CH2OX(176) 8.960000e+10 0.422 0.000
933. X(1) + SX(416) ⇔ HOCOX(62) + CH2OX(176) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -63.11
S298 (cal/mol*K) = -8.42
G298 (kcal/mol) = -60.60
! Template reaction: Surface_Dissociation ! Flux pairs: SX(416), HOCOX(62); SX(416), CH2OX(176); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(416)=HOCOX(62)+CH2OX(176) 1.460000e+24 -0.213 12.978
936. SX(412) ⇔ CH2OX(176) + CH2OX(176) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -9.53
S298 (cal/mol*K) = 0.93
G298 (kcal/mol) = -9.80
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(412), CH2OX(176); SX(412), CH2OX(176); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(412)=CH2OX(176)+CH2OX(176) 8.960000e+10 0.422 0.000
938. HO2X(180) + CX(31) ⇔ O*(11) + CHOX(175) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -76.18
S298 (cal/mol*K) = -6.66
G298 (kcal/mol) = -74.19
! Template reaction: Surface_Abstraction ! Flux pairs: HO2X(180), CHOX(175); CX(31), O*(11); ! Estimated using template [C$*;Donating] for rate rule [C$*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction HO2X(180)+CX(31)=O*(11)+CHOX(175) 2.430000e+21 -0.312 28.418
939. X(1) + SX(177) ⇔ OH*(12) + CHOX(175) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.2+17.0+17.9+18.3
SurfaceArrhenius(A=(2.92e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -29.09
S298 (cal/mol*K) = -0.08
G298 (kcal/mol) = -29.06
! Template reaction: Surface_Dissociation ! Flux pairs: SX(177), OH*(12); SX(177), CHOX(175); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+SX(177)=OH*(12)+CHOX(175) 2.920000e+24 -0.213 12.978
941. H2O*(13) + CHOX(175) ⇔ H*(10) + SX(177) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.3+5.6+9.2+11.1
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(202.363,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 48.37
S298 (cal/mol*K) = -12.72
G298 (kcal/mol) = 52.16
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O*(13)+CHOX(175)=H*(10)+SX(177) 2.073936e+17 0.937 48.366
943. SX(370) ⇔ CO*(14) + CHOX(175) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -109.59
S298 (cal/mol*K) = -5.02
G298 (kcal/mol) = -108.09
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(370), CHOX(175); SX(370), CO*(14); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(370)=CO*(14)+CHOX(175) 8.960000e+10 0.422 0.000
944. CO2*(15) + CHOX(175) ⇔ CX(31) + CHO3X(93) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+8.4+11.1+12.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(156.519,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 154.3 to 156.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 36.89
S298 (cal/mol*K) = -5.49
G298 (kcal/mol) = 38.52
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 154.3 to 156.5 kJ/mol to match endothermicity of reaction. CO2*(15)+CHOX(175)=CX(31)+CHO3X(93) 3.628000e+20 0.000 37.409
945. CO2*(15) + CHOX(175) ⇔ CX(31) + CHO3X(94) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.5-4.5+2.5+6.0
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(403.078,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 96.34
S298 (cal/mol*K) = -3.50
G298 (kcal/mol) = 97.38
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CHOX(175)=CX(31)+CHO3X(94) 3.628000e+20 0.000 96.338
946. X(1) + SX(417) ⇔ CHOX(175) + HCO*(16) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -77.84
S298 (cal/mol*K) = -10.72
G298 (kcal/mol) = -74.64
! Template reaction: Surface_Dissociation ! Flux pairs: SX(417), HCO*(16); SX(417), CHOX(175); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(417)=CHOX(175)+HCO*(16) 7.359755e+22 -0.106 6.489
947. O*(11) + SX(417) ⇔ CHOX(175) + HCOO*(17) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -55.85
S298 (cal/mol*K) = -3.59
G298 (kcal/mol) = -54.78
! Template reaction: Surface_Abstraction ! Flux pairs: SX(417), HCOO*(17); O*(11), CHOX(175); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(417)=CHOX(175)+HCOO*(17) 3.298000e+21 0.000 0.000
948. X(1) + SX(209) ⇔ CHOX(175) + HCOO*(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -18.93
S298 (cal/mol*K) = 6.94
G298 (kcal/mol) = -21.00
! Template reaction: Surface_Dissociation ! Flux pairs: SX(209), HCOO*(17); SX(209), CHOX(175); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(209)=CHOX(175)+HCOO*(17) 1.460000e+24 -0.213 12.978
949. CO*(14) + SX(177) ⇔ CHOX(175) + COOH*(18) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -10.01
S298 (cal/mol*K) = 9.45
G298 (kcal/mol) = -12.83
! Template reaction: Surface_Abstraction ! Flux pairs: SX(177), COOH*(18); CO*(14), CHOX(175); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CO*(14)+SX(177)=CHOX(175)+COOH*(18) 2.780000e+21 0.101 4.541
950. X(1) + SX(418) ⇔ CHOX(175) + COOH*(18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -55.95
S298 (cal/mol*K) = 0.43
G298 (kcal/mol) = -56.07
! Template reaction: Surface_Dissociation ! Flux pairs: SX(418), COOH*(18); SX(418), CHOX(175); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(418)=CHOX(175)+COOH*(18) 7.359755e+22 -0.106 6.489
952. CHOX(175) + CH2O*(19) ⇔ H*(10) + SX(417) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.0+3.7+8.0+10.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(237.515,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW Ea raised from 236.6 to 237.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 56.56
S298 (cal/mol*K) = -4.22
G298 (kcal/mol) = 57.82
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW ! Ea raised from 236.6 to 237.5 kJ/mol to match endothermicity of reaction. CHOX(175)+CH2O*(19)=H*(10)+SX(417) 2.073936e+17 0.937 56.767
954. CHOX(175) + CH2O*(19) ⇔ CX(31) + CH3O2X(48) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.3-2.5+3.7+6.9
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(359.94,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 358.7 to 359.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 85.73
S298 (cal/mol*K) = -11.67
G298 (kcal/mol) = 89.21
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 358.7 to 359.9 kJ/mol to match endothermicity of reaction. CHOX(175)+CH2O*(19)=CX(31)+CH3O2X(48) 1.814000e+20 0.000 86.028
955. O*(11) + SX(419) ⇔ CHOX(175) + CH3O*(20) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -60.60
S298 (cal/mol*K) = -2.36
G298 (kcal/mol) = -59.89
! Template reaction: Surface_Abstraction ! Flux pairs: SX(419), CH3O*(20); O*(11), CHOX(175); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(419)=CHOX(175)+CH3O*(20) 3.298000e+21 0.000 0.000
956. X(1) + SX(420) ⇔ CHOX(175) + CH3O*(20) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -33.00
S298 (cal/mol*K) = -0.96
G298 (kcal/mol) = -32.71
! Template reaction: Surface_Dissociation ! Flux pairs: SX(420), CH3O*(20); SX(420), CHOX(175); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(420)=CHOX(175)+CH3O*(20) 1.460000e+24 -0.213 12.978
957. O*(11) + SX(421) ⇔ CHOX(175) + CH3O2*(21) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -59.01
S298 (cal/mol*K) = 0.88
G298 (kcal/mol) = -59.27
! Template reaction: Surface_Abstraction ! Flux pairs: SX(421), CH3O2*(21); O*(11), CHOX(175); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(421)=CHOX(175)+CH3O2*(21) 3.298000e+21 0.000 0.000
958. X(1) + SX(422) ⇔ CHOX(175) + CH3O2*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -24.99
S298 (cal/mol*K) = 7.38
G298 (kcal/mol) = -27.19
! Template reaction: Surface_Dissociation ! Flux pairs: SX(422), CH3O2*(21); SX(422), CHOX(175); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(422)=CHOX(175)+CH3O2*(21) 1.460000e+24 -0.213 12.978
959. CHOX(175) + CH3OH*(22) ⇔ OH*(12) + SX(419) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.1-0.8+5.0+8.0
SurfaceArrhenius(A=(1.46646e+13,'m^2/(mol*s)'), n=1.0129, Ea=(325.495,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O-R;*C] + [O-C;Adsorbate1] for rate rule [O-C-3R;*#C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 77.80
S298 (cal/mol*K) = -4.27
G298 (kcal/mol) = 79.07
! Template reaction: Surface_Abstraction_vdW ! Estimated using average of templates [O-R;*C] + [O-C;Adsorbate1] for rate rule [O-C-3R;*#C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHOX(175)+CH3OH*(22)=OH*(12)+SX(419) 1.466465e+17 1.013 77.795
961. CHOX(175) + CH3OH*(22) ⇔ SX(177) + CH3X(55) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+11.1+14.0+15.5
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(166.61,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 39.82
S298 (cal/mol*K) = -5.63
G298 (kcal/mol) = 41.50
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW CHOX(175)+CH3OH*(22)=SX(177)+CH3X(55) 1.405000e+24 -0.101 39.821
963. CHOX(175) + CH3OH*(22) ⇔ H*(10) + SX(421) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.4+1.1+6.3+9.0
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(291.469,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 69.66
S298 (cal/mol*K) = -0.89
G298 (kcal/mol) = 69.93
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CHOX(175)+CH3OH*(22)=H*(10)+SX(421) 3.110904e+17 0.937 69.663
964. CHOX(175) + CH3OH*(22) ⇔ H*(10) + SX(420) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+5.5+9.1+10.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(198.448,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 47.43
S298 (cal/mol*K) = -10.09
G298 (kcal/mol) = 50.44
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CHOX(175)+CH3OH*(22)=H*(10)+SX(420) 1.036968e+17 0.937 47.430
965. O*(11) + SX(370) ⇔ CO2X(51) + CHOX(175) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -136.06
S298 (cal/mol*K) = -12.42
G298 (kcal/mol) = -132.36
! Template reaction: Surface_Abstraction ! Flux pairs: SX(370), CO2X(51); O*(11), CHOX(175); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(370)=CO2X(51)+CHOX(175) 3.298000e+21 0.000 0.000
966. X(1) + SX(373) ⇔ CO2X(51) + CHOX(175) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -131.30
S298 (cal/mol*K) = -22.73
G298 (kcal/mol) = -124.53
! Template reaction: Surface_Dissociation ! Flux pairs: SX(373), CO2X(51); SX(373), CHOX(175); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(373)=CO2X(51)+CHOX(175) 7.359755e+22 -0.106 6.489
967. X(1) + SX(372) ⇔ CO2X(51) + CHOX(175) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -128.16
S298 (cal/mol*K) = -14.14
G298 (kcal/mol) = -123.94
! Template reaction: Surface_Dissociation ! Flux pairs: SX(372), CO2X(51); SX(372), CHOX(175); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(372)=CO2X(51)+CHOX(175) 1.460000e+24 -0.213 12.978
969. O*(11) + SX(423) ⇔ COX(60) + CHOX(175) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -164.06
S298 (cal/mol*K) = -15.28
G298 (kcal/mol) = -159.51
! Template reaction: Surface_Abstraction ! Flux pairs: SX(423), COX(60); O*(11), CHOX(175); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(423)=COX(60)+CHOX(175) 3.298000e+21 0.000 0.000
971. SX(387) ⇔ COX(60) + CHOX(175) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -275.57
S298 (cal/mol*K) = -22.56
G298 (kcal/mol) = -268.85
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(387), CHOX(175); SX(387), COX(60); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(387)=COX(60)+CHOX(175) 8.960000e+10 0.422 0.000
972. X(1) + SX(424) ⇔ COX(60) + CHOX(175) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -226.01
S298 (cal/mol*K) = 20.43
G298 (kcal/mol) = -232.10
! Template reaction: Surface_Dissociation ! Flux pairs: SX(424), COX(60); SX(424), CHOX(175); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(424)=COX(60)+CHOX(175) 1.460000e+24 -0.213 12.978
975. O*(11) + SX(425) ⇔ CHOX(175) + CHOX2(61) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -72.45
S298 (cal/mol*K) = -3.15
G298 (kcal/mol) = -71.51
! Template reaction: Surface_Abstraction ! Flux pairs: SX(425), CHOX2(61); O*(11), CHOX(175); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(425)=CHOX(175)+CHOX2(61) 3.298000e+21 0.000 0.000
977. SX(392) ⇔ CHOX(175) + CHOX2(61) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -195.91
S298 (cal/mol*K) = -18.72
G298 (kcal/mol) = -190.33
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(392), CHOX(175); SX(392), CHOX2(61); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(392)=CHOX(175)+CHOX2(61) 8.960000e+10 0.422 0.000
978. X(1) + SX(426) ⇔ CHOX(175) + CHOX2(61) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -180.32
S298 (cal/mol*K) = -12.81
G298 (kcal/mol) = -176.50
! Template reaction: Surface_Dissociation ! Flux pairs: SX(426), CHOX2(61); SX(426), CHOX(175); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(426)=CHOX(175)+CHOX2(61) 1.460000e+24 -0.213 12.978
979. O*(11) + SX(415) ⇔ CHOX(175) + SX(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -115.70
S298 (cal/mol*K) = -14.73
G298 (kcal/mol) = -111.31
! Template reaction: Surface_Abstraction ! Flux pairs: SX(415), SX(53); O*(11), CHOX(175); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(415)=CHOX(175)+SX(53) 3.298000e+21 0.000 0.000
980. CHOX2(61) + SX(177) ⇔ CHOX(175) + SX(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -68.69
S298 (cal/mol*K) = -3.01
G298 (kcal/mol) = -67.80
! Template reaction: Surface_Abstraction ! Flux pairs: SX(177), SX(53); CHOX2(61), CHOX(175); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CHOX2(61)+SX(177)=CHOX(175)+SX(53) 2.780000e+21 0.101 4.541
983. X(1) + SX(427) ⇔ CHOX(175) + SX(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -147.48
S298 (cal/mol*K) = -23.92
G298 (kcal/mol) = -140.35
! Template reaction: Surface_Dissociation ! Flux pairs: SX(427), SX(53); SX(427), CHOX(175); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(427)=CHOX(175)+SX(53) 7.359755e+22 -0.106 6.489
984. X(1) + SX(416) ⇔ CHOX(175) + SX(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -118.93
S298 (cal/mol*K) = -13.20
G298 (kcal/mol) = -114.99
! Template reaction: Surface_Dissociation ! Flux pairs: SX(416), SX(53); SX(416), CHOX(175); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(416)=CHOX(175)+SX(53) 1.460000e+24 -0.213 12.978
985. CHOX(175) + HOCOX(62) ⇔ CX(31) + SX(369) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*#C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -29.96
S298 (cal/mol*K) = -4.75
G298 (kcal/mol) = -28.54
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX(175), SX(369); HOCOX(62), CX(31); ! Estimated using template [C=*;Donating] for rate rule [C=*;*#C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CHOX(175)+HOCOX(62)=CX(31)+SX(369) 1.390000e+21 0.101 4.541
986. O*(11) + SX(428) ⇔ CHOX(175) + HOCOX(62) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.8+17.8+17.8+17.8
SurfaceArrhenius(A=(6.596e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -75.50
S298 (cal/mol*K) = -4.85
G298 (kcal/mol) = -74.05
! Template reaction: Surface_Abstraction ! Flux pairs: SX(428), HOCOX(62); O*(11), CHOX(175); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O*(11)+SX(428)=CHOX(175)+HOCOX(62) 6.596000e+21 0.000 0.000
987. COX(60) + SX(177) ⇔ CHOX(175) + HOCOX(62) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*=C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -9.33
S298 (cal/mol*K) = 4.19
G298 (kcal/mol) = -10.58
! Template reaction: Surface_Abstraction ! Flux pairs: SX(177), HOCOX(62); COX(60), CHOX(175); ! Estimated using template [C#*;Donating] for rate rule [C#*;*=C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction COX(60)+SX(177)=CHOX(175)+HOCOX(62) 8.800000e+22 0.101 10.134
988. SX(400) ⇔ CHOX(175) + HOCOX(62) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -184.54
S298 (cal/mol*K) = -22.74
G298 (kcal/mol) = -177.76
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(400), CHOX(175); SX(400), HOCOX(62); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(400)=CHOX(175)+HOCOX(62) 8.960000e+10 0.422 0.000
989. X(1) + SX(429) ⇔ CHOX(175) + HOCOX(62) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.2+17.0+17.9+18.3
SurfaceArrhenius(A=(2.92e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -137.00
S298 (cal/mol*K) = -5.77
G298 (kcal/mol) = -135.28
! Template reaction: Surface_Dissociation ! Flux pairs: SX(429), HOCOX(62); SX(429), CHOX(175); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+SX(429)=CHOX(175)+HOCOX(62) 2.920000e+24 -0.213 12.978
991. CHX(32) + SX(177) ⇔ CHOX(175) + CH2OX(176) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*=C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -36.24
S298 (cal/mol*K) = 2.87
G298 (kcal/mol) = -37.10
! Template reaction: Surface_Abstraction ! Flux pairs: SX(177), CH2OX(176); CHX(32), CHOX(175); ! Estimated using template [C#*;Donating] for rate rule [C#*;*=C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CHX(32)+SX(177)=CHOX(175)+CH2OX(176) 8.800000e+22 0.101 10.134
992. SX(415) ⇔ CHOX(175) + CH2OX(176) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -75.91
S298 (cal/mol*K) = -10.90
G298 (kcal/mol) = -72.66
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(415), CHOX(175); SX(415), CH2OX(176); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(415)=CHOX(175)+CH2OX(176) 8.960000e+10 0.422 0.000
993. CX(31) + SX(177) ⇔ CHOX(175) + CHOX(175) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*=C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -64.30
S298 (cal/mol*K) = -0.42
G298 (kcal/mol) = -64.18
! Template reaction: Surface_Abstraction ! Flux pairs: SX(177), CHOX(175); CX(31), CHOX(175); ! Estimated using template [C$*;Donating] for rate rule [C$*;*=C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(31)+SX(177)=CHOX(175)+CHOX(175) 4.860000e+21 -0.312 28.418
994. SX(428) ⇔ CHOX(175) + CHOX(175) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -91.53
S298 (cal/mol*K) = -5.80
G298 (kcal/mol) = -89.80
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(428), CHOX(175); SX(428), CHOX(175); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(428)=CHOX(175)+CHOX(175) 8.960000e+10 0.422 0.000
995. X(1) + CH2OH(40) ⇔ CH3OX(46) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -64.37
S298 (cal/mol*K) = -41.74
G298 (kcal/mol) = -51.93
! Template reaction: Surface_Adsorption_Single ! Flux pairs: CH2OH(40), CH3OX(46); X(1), CH3OX(46); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+CH2OH(40)=CH3OX(46) 8.500e-01 0.000 0.000 STICK
997. CO2(4) + CH3OX(46) ⇔ SX(203) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(186.136,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 185.2 to 186.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 44.27
S298 (cal/mol*K) = -24.02
G298 (kcal/mol) = 51.42
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(203); CH3OX(46), SX(203); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 185.2 to 186.1 kJ/mol to match endothermicity of reaction. CO2(4)+CH3OX(46)=SX(203) 1.000e-01 0.000 44.488 STICK
998. CO2(4) + CH3OX(46) ⇔ SX(200) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(156.623,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 154.6 to 156.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 36.96
S298 (cal/mol*K) = -26.47
G298 (kcal/mol) = 44.85
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(200); CH3OX(46), SX(200); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 154.6 to 156.6 kJ/mol to match endothermicity of reaction. CO2(4)+CH3OX(46)=SX(200) 1.000e-01 0.000 37.434 STICK
999. CH2O(6) + CH3OX(46) ⇔ SX(221) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(145.187,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 34.70
S298 (cal/mol*K) = -37.83
G298 (kcal/mol) = 45.97
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(221); CH3OX(46), SX(221); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH3OX(46)=SX(221) 5.000e-02 0.000 34.700 STICK
1001. HCOOH(7) + CH3OX(46) ⇔ SX(430) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(146.047,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 34.91
S298 (cal/mol*K) = -20.80
G298 (kcal/mol) = 41.10
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(430); CH3OX(46), SX(430); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3OX(46)=SX(430) 5.000e-02 0.000 34.906 STICK
1002. HCOOH(7) + CH3OX(46) ⇔ SX(407) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(116.023,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 27.73
S298 (cal/mol*K) = -27.42
G298 (kcal/mol) = 35.90
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(407); CH3OX(46), SX(407); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3OX(46)=SX(407) 5.000e-02 0.000 27.730 STICK
1003. CH3OX(46) + HCOOCH3(9) ⇔ SX(431) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(149.437,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 35.72
S298 (cal/mol*K) = -22.79
G298 (kcal/mol) = 42.51
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(431); CH3OX(46), SX(431); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3OX(46)+HCOOCH3(9)=SX(431) 5.000e-02 0.000 35.716 STICK
1004. CH3OX(46) + HCOOCH3(9) ⇔ SX(432) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(119.414,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 28.54
S298 (cal/mol*K) = -29.40
G298 (kcal/mol) = 37.30
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(432); CH3OX(46), SX(432); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3OX(46)+HCOOCH3(9)=SX(432) 5.000e-02 0.000 28.541 STICK
1005. HO2X(180) + CH2X(63) ⇔ O*(11) + CH3OX(46) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -72.08
S298 (cal/mol*K) = -3.40
G298 (kcal/mol) = -71.07
! Template reaction: Surface_Abstraction ! Flux pairs: HO2X(180), CH3OX(46); CH2X(63), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction HO2X(180)+CH2X(63)=O*(11)+CH3OX(46) 1.390000e+21 0.101 4.541
1009. CO*(14) + CH3OX(46) ⇔ X(1) + SX(433) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -40.1-11.2-1.6+3.2
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(551.925,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 131.91
S298 (cal/mol*K) = -33.03
G298 (kcal/mol) = 141.76
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3OX(46), SX(433); CO*(14), SX(433); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+CH3OX(46)=X(1)+SX(433) 3.799000e+21 0.000 131.913
1010. CO2*(15) + CH3OX(46) ⇔ X(1) + SX(203) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+9.8+12.5+13.9
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(159.694,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 158.1 to 159.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 37.80
S298 (cal/mol*K) = -1.49
G298 (kcal/mol) = 38.24
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3OX(46), SX(203); CO2*(15), SX(203); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 158.1 to 159.7 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3OX(46)=X(1)+SX(203) 1.243000e+22 0.000 38.168
1011. CO2*(15) + CH3OX(46) ⇔ X(1) + SX(200) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+7.5+10.7+12.3
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(188.317,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 30.49
S298 (cal/mol*K) = -3.94
G298 (kcal/mol) = 31.66
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3OX(46), SX(200); CO2*(15), SX(200); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3OX(46)=X(1)+SX(200) 7.849146e+22 -0.517 45.009
1012. CO2*(15) + CH3OX(46) ⇔ CHO3X(93) + CH2X(63) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+9.3+11.7+12.9
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(138.237,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 137.2 to 138.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 32.79
S298 (cal/mol*K) = -8.75
G298 (kcal/mol) = 35.40
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 137.2 to 138.2 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3OX(46)=CHO3X(93)+CH2X(63) 3.628000e+20 0.000 33.040
1014. CO2*(15) + CH3OX(46) ⇔ CHO3X(94) + CH2X(63) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.8-3.6+3.1+6.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(385.941,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 92.24
S298 (cal/mol*K) = -6.75
G298 (kcal/mol) = 94.25
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH3OX(46)=CHO3X(94)+CH2X(63) 3.628000e+20 0.000 92.242
1016. X(1) + X(1) + C2H4O2(70) ⇔ HCO*(16) + CH3OX(46) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -45.80
S298 (cal/mol*K) = -35.51
G298 (kcal/mol) = -35.22
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O2(70), CH3OX(46); C2H4O2(70), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H4O2(70)=HCO*(16)+CH3OX(46) 1.600e-02 0.000 0.000 STICK
1017. HCO*(16) + CH3OX(46) ⇔ X(1) + SX(434) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.4-1.8+4.5+7.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(356.878,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 85.30
S298 (cal/mol*K) = -0.88
G298 (kcal/mol) = 85.56
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3OX(46), SX(434); HCO*(16), SX(434); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+CH3OX(46)=X(1)+SX(434) 7.620000e+20 0.000 85.296
1018. X(1) + X(1) + C2H4O3(85) ⇔ HCOO*(17) + CH3OX(46) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -2.77
S298 (cal/mol*K) = -31.10
G298 (kcal/mol) = 6.50
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O3(85), CH3OX(46); C2H4O3(85), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H4O3(85)=HCOO*(17)+CH3OX(46) 8.000e-03 0.000 0.000 STICK
1019. X(1) + X(1) + C2H4O3(86) ⇔ COOH*(18) + CH3OX(46) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -16.89
S298 (cal/mol*K) = -33.89
G298 (kcal/mol) = -6.80
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O3(86), CH3OX(46); C2H4O3(86), COOH*(18); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H4O3(86)=COOH*(18)+CH3OX(46) 1.600e-02 0.000 0.000 STICK
1020. COOH*(18) + CH3OX(46) ⇔ X(1) + SX(422) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.3+7.3+10.5+12.1
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(183.871,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 182.4 to 183.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 43.59
S298 (cal/mol*K) = -10.70
G298 (kcal/mol) = 46.78
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3OX(46), SX(422); COOH*(18), SX(422); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 182.4 to 183.9 kJ/mol to match endothermicity of reaction. COOH*(18)+CH3OX(46)=X(1)+SX(422) 7.620000e+20 0.000 43.946
1021. CH2O*(19) + CH3OX(46) ⇔ X(1) + SX(221) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.1+8.2+11.6+13.3
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(197.439,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 47.19
S298 (cal/mol*K) = -18.37
G298 (kcal/mol) = 52.66
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3OX(46), SX(221); CH2O*(19), SX(221); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(19)+CH3OX(46)=X(1)+SX(221) 3.061600e+22 0.000 47.189
1025. CH2O*(19) + CH3OX(46) ⇔ CH2X(63) + CH3O2X(48) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.4-1.6+4.4+7.3
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(341.658,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 341.6 to 341.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 81.63
S298 (cal/mol*K) = -14.93
G298 (kcal/mol) = 86.08
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 341.6 to 341.7 kJ/mol to match endothermicity of reaction. CH2O*(19)+CH3OX(46)=CH2X(63)+CH3O2X(48) 1.814000e+20 0.000 81.658
1027. X(1) + X(1) + COCO(435) ⇔ CH3O*(20) + CH3OX(46) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -16.84
S298 (cal/mol*K) = -39.00
G298 (kcal/mol) = -5.21
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: COCO(435), CH3OX(46); COCO(435), CH3O*(20); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+COCO(435)=CH3O*(20)+CH3OX(46) 8.000e-03 0.000 0.000 STICK
1028. X(1) + X(1) + OCOCO(436) ⇔ CH3OX(46) + CH3O2*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -8.83
S298 (cal/mol*K) = -29.29
G298 (kcal/mol) = -0.10
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: OCOCO(436), CH3OX(46); OCOCO(436), CH3O2*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+OCOCO(436)=CH3OX(46)+CH3O2*(21) 1.600e-02 0.000 0.000 STICK
1029. CO2X(51) + CH3OX(46) ⇔ X(1) + SX(288) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.6-0.4+5.4+8.3
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(329.979,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 328.9 to 330.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 78.60
S298 (cal/mol*K) = 6.26
G298 (kcal/mol) = 76.73
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3OX(46), SX(288); CO2X(51), SX(288); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 328.9 to 330.0 kJ/mol to match endothermicity of reaction. CO2X(51)+CH3OX(46)=X(1)+SX(288) 7.620000e+20 0.000 78.867
1031. X(1) + SX(287) ⇔ COX(60) + CH3OX(46) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -55.38
S298 (cal/mol*K) = -6.23
G298 (kcal/mol) = -53.52
! Template reaction: Surface_Dissociation ! Flux pairs: SX(287), CH3OX(46); SX(287), COX(60); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(287)=COX(60)+CH3OX(46) 7.359755e+22 -0.106 6.489
1034. X(1) + SX(317) ⇔ CHOX2(61) + CH3OX(46) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -44.46
S298 (cal/mol*K) = -3.05
G298 (kcal/mol) = -43.55
! Template reaction: Surface_Dissociation ! Flux pairs: SX(317), CH3OX(46); SX(317), CHOX2(61); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(317)=CHOX2(61)+CH3OX(46) 7.359755e+22 -0.106 6.489
1035. HOCOX(62) + CH3OX(46) ⇔ CH2X(63) + SX(369) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -34.05
S298 (cal/mol*K) = -8.01
G298 (kcal/mol) = -31.67
! Template reaction: Surface_Abstraction ! Flux pairs: CH3OX(46), SX(369); HOCOX(62), CH2X(63); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction HOCOX(62)+CH3OX(46)=CH2X(63)+SX(369) 1.390000e+21 0.101 4.541
1036. X(1) + SX(382) ⇔ HOCOX(62) + CH3OX(46) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+13.1+14.9+15.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(103.54,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 24.75
S298 (cal/mol*K) = -1.16
G298 (kcal/mol) = 25.09
! Template reaction: Surface_Dissociation ! Flux pairs: SX(382), CH3OX(46); SX(382), HOCOX(62); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(382)=HOCOX(62)+CH3OX(46) 7.359755e+22 -0.106 24.747
1038. X(1) + SX(406) ⇔ CH2OX(176) + CH3OX(46) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -24.08
S298 (cal/mol*K) = -3.50
G298 (kcal/mol) = -23.04
! Template reaction: Surface_Dissociation ! Flux pairs: SX(406), CH3OX(46); SX(406), CH2OX(176); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(406)=CH2OX(176)+CH3OX(46) 7.359755e+22 -0.106 6.489
1039. CH2X(63) + SX(177) ⇔ CHOX(175) + CH3OX(46) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -60.21
S298 (cal/mol*K) = 2.84
G298 (kcal/mol) = -61.05
! Template reaction: Surface_Abstraction ! Flux pairs: SX(177), CH3OX(46); CH2X(63), CHOX(175); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2X(63)+SX(177)=CHOX(175)+CH3OX(46) 2.780000e+21 0.101 4.541
1040. X(1) + SX(421) ⇔ CHOX(175) + CH3OX(46) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -85.39
S298 (cal/mol*K) = -9.94
G298 (kcal/mol) = -82.43
! Template reaction: Surface_Dissociation ! Flux pairs: SX(421), CH3OX(46); SX(421), CHOX(175); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(421)=CHOX(175)+CH3OX(46) 7.359755e+22 -0.106 6.489
1049. HCCOX(305) ⇔ CO*(14) + CHX(32) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -93.59
S298 (cal/mol*K) = -5.79
G298 (kcal/mol) = -91.86
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: HCCOX(305), CHX(32); HCCOX(305), CO*(14); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation HCCOX(305)=CO*(14)+CHX(32) 8.960000e+10 0.422 0.000
1055. X(1) + SX(205) ⇔ CHX(32) + HCOO*(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -38.59
S298 (cal/mol*K) = -0.06
G298 (kcal/mol) = -38.57
! Template reaction: Surface_Dissociation ! Flux pairs: SX(205), HCOO*(17); SX(205), CHX(32); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(205)=CHX(32)+HCOO*(17) 1.460000e+24 -0.213 12.978
1056. X(1) + SX(439) ⇔ CHX(32) + COOH*(18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -9.85
S298 (cal/mol*K) = 2.19
G298 (kcal/mol) = -10.50
! Template reaction: Surface_Dissociation ! Flux pairs: SX(439), COOH*(18); SX(439), CHX(32); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(439)=CHX(32)+COOH*(18) 7.359755e+22 -0.106 6.489
1061. O*(11) + C2H4X(440) ⇔ CHX(32) + CH3O*(20) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -1.35
S298 (cal/mol*K) = 2.97
G298 (kcal/mol) = -2.24
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4X(440), CH3O*(20); O*(11), CHX(32); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+C2H4X(440)=CHX(32)+CH3O*(20) 3.298000e+21 0.000 0.000
1062. X(1) + SX(441) ⇔ CHX(32) + CH3O*(20) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -53.11
S298 (cal/mol*K) = -7.33
G298 (kcal/mol) = -50.93
! Template reaction: Surface_Dissociation ! Flux pairs: SX(441), CH3O*(20); SX(441), CHX(32); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(441)=CHX(32)+CH3O*(20) 1.460000e+24 -0.213 12.978
1063. O*(11) + SX(442) ⇔ CHX(32) + CH3O2*(21) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -13.08
S298 (cal/mol*K) = 3.38
G298 (kcal/mol) = -14.09
! Template reaction: Surface_Abstraction ! Flux pairs: SX(442), CH3O2*(21); O*(11), CHX(32); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(442)=CHX(32)+CH3O2*(21) 3.298000e+21 0.000 0.000
1064. X(1) + SX(434) ⇔ CHX(32) + CH3O2*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -44.95
S298 (cal/mol*K) = 0.61
G298 (kcal/mol) = -45.13
! Template reaction: Surface_Dissociation ! Flux pairs: SX(434), CH3O2*(21); SX(434), CHX(32); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(434)=CHX(32)+CH3O2*(21) 1.460000e+24 -0.213 12.978
1065. CHX(32) + CH3OH*(22) ⇔ OH*(12) + C2H4X(440) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-C-3R;*#CH] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 18.55
S298 (cal/mol*K) = -9.60
G298 (kcal/mol) = 21.41
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*C] for rate rule [O-C-3R;*#CH] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW CHX(32)+CH3OH*(22)=OH*(12)+C2H4X(440) 1.036968e+17 0.937 29.088
1069. CHX(32) + CH3OH*(22) ⇔ H*(10) + SX(442) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#CH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 23.73
S298 (cal/mol*K) = -3.40
G298 (kcal/mol) = 24.75
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#CH] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CHX(32)+CH3OH*(22)=H*(10)+SX(442) 3.110904e+17 0.937 29.088
1070. CHX(32) + CH3OH*(22) ⇔ H*(10) + SX(441) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.0+1.1+6.2+8.7
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(282.584,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#CH] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 67.54
S298 (cal/mol*K) = -3.71
G298 (kcal/mol) = 68.65
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#CH] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW CHX(32)+CH3OH*(22)=H*(10)+SX(441) 1.036968e+17 0.937 67.539
1071. O*(11) + HCCOX(305) ⇔ CO2X(51) + CHX(32) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -120.06
S298 (cal/mol*K) = -13.18
G298 (kcal/mol) = -116.13
! Template reaction: Surface_Abstraction ! Flux pairs: HCCOX(305), CO2X(51); O*(11), CHX(32); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+HCCOX(305)=CO2X(51)+CHX(32) 3.298000e+21 0.000 0.000
1072. X(1) + SX(308) ⇔ CO2X(51) + CHX(32) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -105.47
S298 (cal/mol*K) = -21.09
G298 (kcal/mol) = -99.19
! Template reaction: Surface_Dissociation ! Flux pairs: SX(308), CO2X(51); SX(308), CHX(32); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(308)=CO2X(51)+CHX(32) 7.359755e+22 -0.106 6.489
1073. X(1) + SX(307) ⇔ CO2X(51) + CHX(32) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -148.68
S298 (cal/mol*K) = -22.89
G298 (kcal/mol) = -141.86
! Template reaction: Surface_Dissociation ! Flux pairs: SX(307), CO2X(51); SX(307), CHX(32); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(307)=CO2X(51)+CHX(32) 1.460000e+24 -0.213 12.978
1075. O*(11) + C2HX2(443) ⇔ COX(60) + CHX(32) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -154.91
S298 (cal/mol*K) = -12.19
G298 (kcal/mol) = -151.28
! Template reaction: Surface_Abstraction ! Flux pairs: C2HX2(443), COX(60); O*(11), CHX(32); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+C2HX2(443)=COX(60)+CHX(32) 3.298000e+21 0.000 0.000
1077. SX(322) ⇔ COX(60) + CHX(32) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -257.80
S298 (cal/mol*K) = -23.01
G298 (kcal/mol) = -250.95
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(322), CHX(32); SX(322), COX(60); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(322)=COX(60)+CHX(32) 8.960000e+10 0.422 0.000
1078. X(1) + SX(444) ⇔ COX(60) + CHX(32) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -211.93
S298 (cal/mol*K) = 42.73
G298 (kcal/mol) = -224.66
! Template reaction: Surface_Dissociation ! Flux pairs: SX(444), COX(60); SX(444), CHX(32); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(444)=COX(60)+CHX(32) 1.460000e+24 -0.213 12.978
1081. O*(11) + SX(445) ⇔ CHX(32) + CHOX2(61) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.8+17.8+17.8+17.8
SurfaceArrhenius(A=(6.596e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -21.28
S298 (cal/mol*K) = -4.56
G298 (kcal/mol) = -19.92
! Template reaction: Surface_Abstraction ! Flux pairs: SX(445), CHOX2(61); O*(11), CHX(32); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O*(11)+SX(445)=CHX(32)+CHOX2(61) 6.596000e+21 0.000 0.000
1083. SX(327) ⇔ CHX(32) + CHOX2(61) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -178.14
S298 (cal/mol*K) = -19.16
G298 (kcal/mol) = -172.43
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(327), CHX(32); SX(327), CHOX2(61); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(327)=CHX(32)+CHOX2(61) 8.960000e+10 0.422 0.000
1084. X(1) + SX(446) ⇔ CHX(32) + CHOX2(61) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.2+17.0+17.9+18.3
SurfaceArrhenius(A=(2.92e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -172.27
S298 (cal/mol*K) = -14.85
G298 (kcal/mol) = -167.84
! Template reaction: Surface_Dissociation ! Flux pairs: SX(446), CHOX2(61); SX(446), CHX(32); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+SX(446)=CHX(32)+CHOX2(61) 2.920000e+24 -0.213 12.978
1085. O*(11) + SX(410) ⇔ CHX(32) + SX(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -105.17
S298 (cal/mol*K) = -8.61
G298 (kcal/mol) = -102.60
! Template reaction: Surface_Abstraction ! Flux pairs: SX(410), SX(53); O*(11), CHX(32); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(410)=CHX(32)+SX(53) 3.298000e+21 0.000 0.000
1089. X(1) + SX(447) ⇔ CHX(32) + SX(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -100.09
S298 (cal/mol*K) = -21.82
G298 (kcal/mol) = -93.59
! Template reaction: Surface_Dissociation ! Flux pairs: SX(447), SX(53); SX(447), CHX(32); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(447)=CHX(32)+SX(53) 7.359755e+22 -0.106 6.489
1090. X(1) + SX(411) ⇔ CHX(32) + SX(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -138.88
S298 (cal/mol*K) = -19.96
G298 (kcal/mol) = -132.93
! Template reaction: Surface_Dissociation ! Flux pairs: SX(411), SX(53); SX(411), CHX(32); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(411)=CHX(32)+SX(53) 1.460000e+24 -0.213 12.978
1092. O*(11) + SX(425) ⇔ CHX(32) + HOCOX(62) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -49.09
S298 (cal/mol*K) = -4.25
G298 (kcal/mol) = -47.82
! Template reaction: Surface_Abstraction ! Flux pairs: SX(425), HOCOX(62); O*(11), CHX(32); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(425)=CHX(32)+HOCOX(62) 3.298000e+21 0.000 0.000
1093. SX(393) ⇔ CHX(32) + HOCOX(62) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -165.31
S298 (cal/mol*K) = -23.59
G298 (kcal/mol) = -158.28
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(393), CHX(32); SX(393), HOCOX(62); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(393)=CHX(32)+HOCOX(62) 8.960000e+10 0.422 0.000
1094. X(1) + SX(426) ⇔ CHX(32) + HOCOX(62) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -156.96
S298 (cal/mol*K) = -13.91
G298 (kcal/mol) = -152.81
! Template reaction: Surface_Dissociation ! Flux pairs: SX(426), HOCOX(62); SX(426), CHX(32); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(426)=CHX(32)+HOCOX(62) 1.460000e+24 -0.213 12.978
1097. SX(410) ⇔ CHX(32) + CH2OX(176) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -65.38
S298 (cal/mol*K) = -4.79
G298 (kcal/mol) = -63.96
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(410), CHX(32); SX(410), CH2OX(176); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(410)=CHX(32)+CH2OX(176) 8.960000e+10 0.422 0.000
1100. SX(425) ⇔ CHX(32) + CHOX(175) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -65.12
S298 (cal/mol*K) = -5.20
G298 (kcal/mol) = -63.57
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(425), CHX(32); SX(425), CHOX(175); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(425)=CHX(32)+CHOX(175) 8.960000e+10 0.422 0.000
1103. X(1) + SX(442) ⇔ CHX(32) + CH3OX(46) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -39.46
S298 (cal/mol*K) = -7.43
G298 (kcal/mol) = -37.24
! Template reaction: Surface_Dissociation ! Flux pairs: SX(442), CH3OX(46); SX(442), CHX(32); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(442)=CHX(32)+CH3OX(46) 7.359755e+22 -0.106 6.489
1105. SX(445) ⇔ CHX(32) + CHX(32) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -13.95
S298 (cal/mol*K) = -6.62
G298 (kcal/mol) = -11.97
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(445), CHX(32); SX(445), CHX(32); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(445)=CHX(32)+CHX(32) 8.960000e+10 0.422 0.000
1111. SX(448) ⇔ CO*(14) + CH2X(63) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -32.80
S298 (cal/mol*K) = -2.21
G298 (kcal/mol) = -32.14
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(448), CH2X(63); SX(448), CO*(14); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(448)=CO*(14)+CH2X(63) 8.960000e+10 0.422 0.000
1123. CH2X(63) + CH3O*(20) ⇔ O*(11) + C2H5X(451) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -13.94
S298 (cal/mol*K) = 1.92
G298 (kcal/mol) = -14.51
! Template reaction: Surface_Abstraction ! Flux pairs: CH3O*(20), C2H5X(451); CH2X(63), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2X(63)+CH3O*(20)=O*(11)+C2H5X(451) 1.390000e+21 0.101 4.541
1124. X(1) + SX(220) ⇔ CH2X(63) + CH3O*(20) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 5.93
S298 (cal/mol*K) = -5.26
G298 (kcal/mol) = 7.50
! Template reaction: Surface_Dissociation ! Flux pairs: SX(220), CH3O*(20); SX(220), CH2X(63); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(220)=CH2X(63)+CH3O*(20) 1.460000e+24 -0.213 12.978
1125. CH2X(63) + CH3O2*(21) ⇔ O*(11) + SX(452) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -5.91
S298 (cal/mol*K) = 4.70
G298 (kcal/mol) = -7.31
! Template reaction: Surface_Abstraction ! Flux pairs: CH3O2*(21), SX(452); CH2X(63), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2X(63)+CH3O2*(21)=O*(11)+SX(452) 1.390000e+21 0.101 4.541
1127. CH2X(63) + CH3OH*(22) ⇔ OH*(12) + C2H5X(451) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-C-3R;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 3.26
S298 (cal/mol*K) = -4.71
G298 (kcal/mol) = 4.66
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-C-3R;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CH2X(63)+CH3OH*(22)=OH*(12)+C2H5X(451) 1.036968e+17 0.937 29.088
1131. CH2X(63) + CH3OH*(22) ⇔ H*(10) + SX(452) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 4.75
S298 (cal/mol*K) = 4.68
G298 (kcal/mol) = 3.35
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CH2X(63)+CH3OH*(22)=H*(10)+SX(452) 3.110904e+17 0.937 29.088
1132. CH2X(63) + CH3OH*(22) ⇔ H*(10) + SX(220) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 8.50
S298 (cal/mol*K) = -5.79
G298 (kcal/mol) = 10.22
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CH2X(63)+CH3OH*(22)=H*(10)+SX(220) 1.036968e+17 0.937 29.088
1133. O*(11) + SX(448) ⇔ CO2X(51) + CH2X(63) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -59.27
S298 (cal/mol*K) = -9.61
G298 (kcal/mol) = -56.40
! Template reaction: Surface_Abstraction ! Flux pairs: SX(448), CO2X(51); O*(11), CH2X(63); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(448)=CO2X(51)+CH2X(63) 3.298000e+21 0.000 0.000
1135. X(1) + SX(453) ⇔ CO2X(51) + CH2X(63) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -86.68
S298 (cal/mol*K) = -30.16
G298 (kcal/mol) = -77.69
! Template reaction: Surface_Dissociation ! Flux pairs: SX(453), CO2X(51); SX(453), CH2X(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(453)=CO2X(51)+CH2X(63) 7.359755e+22 -0.106 6.489
1136. X(1) + SX(260) ⇔ CO2X(51) + CH2X(63) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -93.72
S298 (cal/mol*K) = -19.36
G298 (kcal/mol) = -87.95
! Template reaction: Surface_Dissociation ! Flux pairs: SX(260), CO2X(51); SX(260), CH2X(63); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(260)=CO2X(51)+CH2X(63) 1.460000e+24 -0.213 12.978
1137. O*(11) + SX(454) ⇔ COX(60) + CH2X(63) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -89.59
S298 (cal/mol*K) = -7.07
G298 (kcal/mol) = -87.48
! Template reaction: Surface_Abstraction ! Flux pairs: SX(454), COX(60); O*(11), CH2X(63); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(454)=COX(60)+CH2X(63) 3.298000e+21 0.000 0.000
1139. SX(455) ⇔ COX(60) + CH2X(63) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -195.15
S298 (cal/mol*K) = -20.73
G298 (kcal/mol) = -188.97
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(455), CH2X(63); SX(455), COX(60); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(455)=COX(60)+CH2X(63) 8.960000e+10 0.422 0.000
1140. X(1) + SX(284) ⇔ COX(60) + CH2X(63) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -144.46
S298 (cal/mol*K) = 40.74
G298 (kcal/mol) = -156.60
! Template reaction: Surface_Dissociation ! Flux pairs: SX(284), COX(60); SX(284), CH2X(63); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(284)=COX(60)+CH2X(63) 1.460000e+24 -0.213 12.978
1143. O*(11) + SX(456) ⇔ CHOX2(61) + CH2X(63) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -8.16
S298 (cal/mol*K) = 2.15
G298 (kcal/mol) = -8.81
! Template reaction: Surface_Abstraction ! Flux pairs: SX(456), CHOX2(61); O*(11), CH2X(63); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(456)=CHOX2(61)+CH2X(63) 3.298000e+21 0.000 0.000
1146. SX(457) ⇔ CHOX2(61) + CH2X(63) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -115.49
S298 (cal/mol*K) = -16.89
G298 (kcal/mol) = -110.45
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(457), CH2X(63); SX(457), CHOX2(61); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(457)=CHOX2(61)+CH2X(63) 8.960000e+10 0.422 0.000
1147. X(1) + SX(315) ⇔ CHOX2(61) + CH2X(63) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -100.70
S298 (cal/mol*K) = -15.01
G298 (kcal/mol) = -96.23
! Template reaction: Surface_Dissociation ! Flux pairs: SX(315), CHOX2(61); SX(315), CH2X(63); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(315)=CHOX2(61)+CH2X(63) 1.460000e+24 -0.213 12.978
1148. O*(11) + SX(458) ⇔ CH2X(63) + SX(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -37.62
S298 (cal/mol*K) = -5.69
G298 (kcal/mol) = -35.92
! Template reaction: Surface_Abstraction ! Flux pairs: SX(458), SX(53); O*(11), CH2X(63); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(458)=CH2X(63)+SX(53) 3.298000e+21 0.000 0.000
1151. X(1) + SX(459) ⇔ CH2X(63) + SX(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -81.30
S298 (cal/mol*K) = -29.52
G298 (kcal/mol) = -72.50
! Template reaction: Surface_Dissociation ! Flux pairs: SX(459), SX(53); SX(459), CH2X(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(459)=CH2X(63)+SX(53) 7.359755e+22 -0.106 6.489
1152. X(1) + SX(353) ⇔ CH2X(63) + SX(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -80.04
S298 (cal/mol*K) = -17.39
G298 (kcal/mol) = -74.86
! Template reaction: Surface_Dissociation ! Flux pairs: SX(353), SX(53); SX(353), CH2X(63); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(353)=CH2X(63)+SX(53) 1.460000e+24 -0.213 12.978
1153. O*(11) + SX(460) ⇔ HOCOX(62) + CH2X(63) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -48.66
S298 (cal/mol*K) = -6.92
G298 (kcal/mol) = -46.60
! Template reaction: Surface_Abstraction ! Flux pairs: SX(460), HOCOX(62); O*(11), CH2X(63); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(460)=HOCOX(62)+CH2X(63) 3.298000e+21 0.000 0.000
1155. SX(461) ⇔ HOCOX(62) + CH2X(63) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -102.66
S298 (cal/mol*K) = -21.31
G298 (kcal/mol) = -96.30
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(461), CH2X(63); SX(461), HOCOX(62); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(461)=HOCOX(62)+CH2X(63) 8.960000e+10 0.422 0.000
1156. X(1) + SX(379) ⇔ HOCOX(62) + CH2X(63) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -57.23
S298 (cal/mol*K) = -9.74
G298 (kcal/mol) = -54.33
! Template reaction: Surface_Dissociation ! Flux pairs: SX(379), HOCOX(62); SX(379), CH2X(63); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(379)=HOCOX(62)+CH2X(63) 1.460000e+24 -0.213 12.978
1160. SX(458) ⇔ CH2X(63) + CH2OX(176) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+11.6+11.9+12.0
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(12.6189,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation Ea raised from 0.0 to 12.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 2.17
S298 (cal/mol*K) = -1.86
G298 (kcal/mol) = 2.72
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(458), CH2X(63); SX(458), CH2OX(176); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation ! Ea raised from 0.0 to 12.6 kJ/mol to match endothermicity of reaction. SX(458)=CH2X(63)+CH2OX(176) 8.960000e+10 0.422 3.016
1162. SX(460) ⇔ CHOX(175) + CH2X(63) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -64.69
S298 (cal/mol*K) = -7.87
G298 (kcal/mol) = -62.35
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(460), CH2X(63); SX(460), CHOX(175); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(460)=CHOX(175)+CH2X(63) 8.960000e+10 0.422 0.000
1164. X(1) + SX(452) ⇔ CH2X(63) + CH3OX(46) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -20.47
S298 (cal/mol*K) = -15.51
G298 (kcal/mol) = -15.85
! Template reaction: Surface_Dissociation ! Flux pairs: SX(452), CH3OX(46); SX(452), CH2X(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(452)=CH2X(63)+CH3OX(46) 7.359755e+22 -0.106 6.489
1166. SX(456) ⇔ CHX(32) + CH2X(63) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -0.83
S298 (cal/mol*K) = 0.10
G298 (kcal/mol) = -0.86
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(456), CH2X(63); SX(456), CHX(32); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(456)=CHX(32)+CH2X(63) 8.960000e+10 0.422 0.000
1168. SX(462) ⇔ CH2X(63) + CH2X(63) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+9.0+10.1+10.7
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(61.898,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation Ea raised from 0.0 to 61.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 15.10
S298 (cal/mol*K) = -1.44
G298 (kcal/mol) = 15.53
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(462), CH2X(63); SX(462), CH2X(63); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation ! Ea raised from 0.0 to 61.9 kJ/mol to match endothermicity of reaction. SX(462)=CH2X(63)+CH2X(63) 8.960000e+10 0.422 14.794
1169. X(1) + CH3(38) ⇔ CH3X(55) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -46.10
S298 (cal/mol*K) = -32.68
G298 (kcal/mol) = -36.36
! Template reaction: Surface_Adsorption_Single ! Flux pairs: CH3(38), CH3X(55); X(1), CH3X(55); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+CH3(38)=CH3X(55) 8.500e-01 0.000 0.000 STICK
1170. CO2(4) + CH3X(55) ⇔ SX(202) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(106.772,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 105.1 to 106.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.12
S298 (cal/mol*K) = -31.02
G298 (kcal/mol) = 34.37
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(202); CH3X(55), SX(202); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 105.1 to 106.8 kJ/mol to match endothermicity of reaction. CO2(4)+CH3X(55)=SX(202) 1.000e-01 0.000 25.519 STICK
1171. CO2(4) + CH3X(55) ⇔ SX(58) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(109.369,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 107.2 to 109.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.61
S298 (cal/mol*K) = -27.10
G298 (kcal/mol) = 33.69
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(58); CH3X(55), SX(58); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 107.2 to 109.4 kJ/mol to match endothermicity of reaction. CO2(4)+CH3X(55)=SX(58) 1.000e-01 0.000 26.140 STICK
1172. CH2O(6) + CH3X(55) ⇔ SX(219) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.64
S298 (cal/mol*K) = -39.80
G298 (kcal/mol) = 25.50
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(219); CH3X(55), SX(219); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH3X(55)=SX(219) 5.000e-02 0.000 17.462 STICK
1173. CH2O(6) + CH3X(55) ⇔ SX(220) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -6.59
S298 (cal/mol*K) = -39.82
G298 (kcal/mol) = 5.28
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(220); CH3X(55), SX(220); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH3X(55)=SX(220) 5.000e-02 0.000 17.462 STICK
1174. HCOOH(7) + CH3X(55) ⇔ SX(463) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 15.12
S298 (cal/mol*K) = -28.88
G298 (kcal/mol) = 23.73
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(463); CH3X(55), SX(463); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3X(55)=SX(463) 5.000e-02 0.000 17.462 STICK
1175. HCOOH(7) + CH3X(55) ⇔ SX(163) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 15.95
S298 (cal/mol*K) = -32.47
G298 (kcal/mol) = 25.62
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(163); CH3X(55), SX(163); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3X(55)=SX(163) 5.000e-02 0.000 17.462 STICK
1176. CH3X(55) + HCOOCH3(9) ⇔ SX(464) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 15.93
S298 (cal/mol*K) = -30.87
G298 (kcal/mol) = 25.13
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(464); CH3X(55), SX(464); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3X(55)+HCOOCH3(9)=SX(464) 5.000e-02 0.000 17.462 STICK
1177. CH3X(55) + HCOOCH3(9) ⇔ SX(465) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 16.64
S298 (cal/mol*K) = -34.17
G298 (kcal/mol) = 26.82
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(465); CH3X(55), SX(465); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3X(55)+HCOOCH3(9)=SX(465) 5.000e-02 0.000 17.462 STICK
1180. CO*(14) + CH3X(55) ⇔ X(1) + SX(466) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.3-7.4+1.0+5.1
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(477.528,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 114.13
S298 (cal/mol*K) = -62.53
G298 (kcal/mol) = 132.77
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3X(55), SX(466); CO*(14), SX(466); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+CH3X(55)=X(1)+SX(466) 3.799000e+21 0.000 114.132
1181. CO2*(15) + CH3X(55) ⇔ X(1) + SX(202) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.3+13.7+15.2+15.9
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(83.9422,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 18.65
S298 (cal/mol*K) = -8.49
G298 (kcal/mol) = 21.18
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3X(55), SX(202); CO2*(15), SX(202); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3X(55)=X(1)+SX(202) 1.243000e+22 0.000 20.063
1182. CO2*(15) + CH3X(55) ⇔ X(1) + SX(58) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+7.5+10.7+12.3
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(188.317,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 19.14
S298 (cal/mol*K) = -4.57
G298 (kcal/mol) = 20.50
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3X(55), SX(58); CO2*(15), SX(58); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3X(55)=X(1)+SX(58) 7.849146e+22 -0.517 45.009
1185. X(1) + X(1) + C2H4O(467) ⇔ HCO*(16) + CH3X(55) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -24.98
S298 (cal/mol*K) = -32.39
G298 (kcal/mol) = -15.33
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O(467), CH3X(55); C2H4O(467), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H4O(467)=HCO*(16)+CH3X(55) 1.600e-02 0.000 0.000 STICK
1186. HCO*(16) + CH3X(55) ⇔ X(1) + SX(441) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.3+0.8+6.2+8.8
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(307.732,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 73.55
S298 (cal/mol*K) = -4.66
G298 (kcal/mol) = 74.94
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3X(55), SX(441); HCO*(16), SX(441); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+CH3X(55)=X(1)+SX(441) 7.620000e+20 0.000 73.550
1188. COOH*(18) + CH3X(55) ⇔ X(1) + SX(420) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+9.9+12.2+13.4
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(134.178,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 132.6 to 134.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.69
S298 (cal/mol*K) = -14.10
G298 (kcal/mol) = 35.89
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3X(55), SX(420); COOH*(18), SX(420); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 132.6 to 134.2 kJ/mol to match endothermicity of reaction. COOH*(18)+CH3X(55)=X(1)+SX(420) 7.620000e+20 0.000 32.069
1189. CH2O*(19) + CH3X(55) ⇔ X(1) + SX(219) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+12.8+14.7+15.6
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(109.315,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 26.13
S298 (cal/mol*K) = -20.33
G298 (kcal/mol) = 32.19
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3X(55), SX(219); CH2O*(19), SX(219); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(19)+CH3X(55)=X(1)+SX(219) 3.061600e+22 0.000 26.127
1190. CH2O*(19) + CH3X(55) ⇔ X(1) + SX(220) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 5.90
S298 (cal/mol*K) = -20.35
G298 (kcal/mol) = 11.96
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3X(55), SX(220); CH2O*(19), SX(220); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(19)+CH3X(55)=X(1)+SX(220) 3.234000e+23 0.000 18.910
1193. X(1) + X(1) + DME(469) ⇔ CH3X(55) + CH3O*(20) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -5.09
S298 (cal/mol*K) = -33.84
G298 (kcal/mol) = 4.99
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: DME(469), CH3X(55); DME(469), CH3O*(20); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+DME(469)=CH3X(55)+CH3O*(20) 1.600e-02 0.000 0.000 STICK
1194. X(1) + X(1) + COCO(435) ⇔ CH3X(55) + CH3O2*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(10.6506,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 10.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 3.07
S298 (cal/mol*K) = -27.27
G298 (kcal/mol) = 11.20
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: COCO(435), CH3X(55); COCO(435), CH3O2*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 10.7 kJ/mol to match endothermicity of reaction. X(1)+X(1)+COCO(435)=CH3X(55)+CH3O2*(21) 8.000e-03 0.000 2.546 STICK
1195. CO2X(51) + CH3X(55) ⇔ X(1) + SX(286) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.7+2.1+7.0+9.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(282.724,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 281.4 to 282.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 67.25
S298 (cal/mol*K) = 5.63
G298 (kcal/mol) = 65.57
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3X(55), SX(286); CO2X(51), SX(286); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 281.4 to 282.7 kJ/mol to match endothermicity of reaction. CO2X(51)+CH3X(55)=X(1)+SX(286) 7.620000e+20 0.000 67.573
1196. X(1) + SX(285) ⇔ COX(60) + CH3X(55) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -34.99
S298 (cal/mol*K) = -2.74
G298 (kcal/mol) = -34.17
! Template reaction: Surface_Dissociation ! Flux pairs: SX(285), CH3X(55); SX(285), COX(60); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(285)=COX(60)+CH3X(55) 7.359755e+22 -0.106 6.489
1198. X(1) + SX(316) ⇔ CHOX2(61) + CH3X(55) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -23.64
S298 (cal/mol*K) = 0.07
G298 (kcal/mol) = -23.66
! Template reaction: Surface_Dissociation ! Flux pairs: SX(316), CH3X(55); SX(316), CHOX2(61); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(316)=CHOX2(61)+CH3X(55) 7.359755e+22 -0.106 6.489
1199. X(1) + SX(380) ⇔ HOCOX(62) + CH3X(55) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+7.9+11.5+13.2
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(202.96,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 48.51
S298 (cal/mol*K) = 5.82
G298 (kcal/mol) = 46.77
! Template reaction: Surface_Dissociation ! Flux pairs: SX(380), CH3X(55); SX(380), HOCOX(62); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(380)=HOCOX(62)+CH3X(55) 7.359755e+22 -0.106 48.509
1200. X(1) + SX(405) ⇔ CH2OX(176) + CH3X(55) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -3.77
S298 (cal/mol*K) = 0.93
G298 (kcal/mol) = -4.04
! Template reaction: Surface_Dissociation ! Flux pairs: SX(405), CH3X(55); SX(405), CH2OX(176); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(405)=CH2OX(176)+CH3X(55) 7.359755e+22 -0.106 6.489
1201. X(1) + SX(419) ⇔ CHOX(175) + CH3X(55) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -67.06
S298 (cal/mol*K) = -1.44
G298 (kcal/mol) = -66.63
! Template reaction: Surface_Dissociation ! Flux pairs: SX(419), CH3X(55); SX(419), CHOX(175); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(419)=CHOX(175)+CH3X(55) 7.359755e+22 -0.106 6.489
1202. X(1) + X(1) + C2H6O(470) ⇔ CH3X(55) + CH3OX(46) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -22.74
S298 (cal/mol*K) = -36.53
G298 (kcal/mol) = -11.85
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H6O(470), CH3X(55); C2H6O(470), CH3OX(46); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H6O(470)=CH3X(55)+CH3OX(46) 1.600e-02 0.000 0.000 STICK
1203. X(1) + C2H4X(440) ⇔ CHX(32) + CH3X(55) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -7.82
S298 (cal/mol*K) = 3.89
G298 (kcal/mol) = -8.97
! Template reaction: Surface_Dissociation ! Flux pairs: C2H4X(440), CH3X(55); C2H4X(440), CHX(32); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+C2H4X(440)=CHX(32)+CH3X(55) 7.359755e+22 -0.106 6.489
1204. X(1) + C2H5X(451) ⇔ CH2X(63) + CH3X(55) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.3+16.9+17.4+17.7
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(31.2639,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 7.47
S298 (cal/mol*K) = -1.00
G298 (kcal/mol) = 7.77
! Template reaction: Surface_Dissociation ! Flux pairs: C2H5X(451), CH3X(55); C2H5X(451), CH2X(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+C2H5X(451)=CH2X(63)+CH3X(55) 7.359755e+22 -0.106 7.472
1205. X(1) + X(1) + C2H6(471) ⇔ CH3X(55) + CH3X(55) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -1.74
S298 (cal/mol*K) = -27.25
G298 (kcal/mol) = 6.38
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H6(471), CH3X(55); C2H6(471), CH3X(55); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H6(471)=CH3X(55)+CH3X(55) 1.600e-02 0.000 0.000 STICK
1206. H2(2) + CH2(S)(37) ⇔ CH4(41) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.5
Arrhenius(A=(71881.9,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;R_H] for rate rule [carbene;H2] Euclidian distance = 1.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -120.35
S298 (cal/mol*K) = -31.96
G298 (kcal/mol) = -110.83
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(37), CH4(41); H2(2), CH4(41); ! Estimated using template [carbene;R_H] for rate rule [carbene;H2] ! Euclidian distance = 1.0 ! family: 1,2_Insertion_carbene H2(2)+CH2(S)(37)=CH4(41) 7.188190e+10 0.444 -1.216
1207. H(23) + CH3(38) ⇔ CH4(41) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.3
Arrhenius(A=(1.93e+14,'cm^3/(mol*s)'), n=0, Ea=(1.12968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 57 H + CH3 <=> CH4 in R_Recombination/training This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_N-2CNO->O] family: R_Recombination""")
H298 (kcal/mol) = -105.07
S298 (cal/mol*K) = -29.43
G298 (kcal/mol) = -96.30
! Template reaction: R_Recombination ! Flux pairs: CH3(38), CH4(41); H(23), CH4(41); ! Matched reaction 57 H + CH3 <=> CH4 in R_Recombination/training ! This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_N-2CNO->O] ! family: R_Recombination H(23)+CH3(38)=CH4(41) 1.930000e+14 0.000 0.270
1209. CO(3) + CH4(41) ⇔ C2H4O(467) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-11.6-4.8-1.2
Arrhenius(A=(65600,'cm^3/(mol*s)'), n=2.86, Ea=(363.59,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 3 CH4 + CO <=> C2H4O in 1,2_Insertion_CO/training This reaction matched rate rule [CO;C_methane] family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 4.54
S298 (cal/mol*K) = -28.69
G298 (kcal/mol) = 13.08
! Template reaction: 1,2_Insertion_CO ! Flux pairs: CH4(41), C2H4O(467); CO(3), C2H4O(467); ! Matched reaction 3 CH4 + CO <=> C2H4O in 1,2_Insertion_CO/training ! This reaction matched rate rule [CO;C_methane] ! family: 1,2_Insertion_CO CO(3)+CH4(41)=C2H4O(467) 6.560000e+04 2.860 86.900
1210. HCO(33) + CH3(38) ⇔ CO(3) + CH4(41) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(1004,'K'), Tmax=(1006,'K'), comment="""Matched reaction 3 HCO + CH3 <=> CO + CH4 in CO_Disproportionation/training This reaction matched rate rule [C_methyl;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -89.29
S298 (cal/mol*K) = -7.02
G298 (kcal/mol) = -87.20
! Template reaction: CO_Disproportionation ! Flux pairs: CH3(38), CH4(41); HCO(33), CO(3); ! Matched reaction 3 HCO + CH3 <=> CO + CH4 in CO_Disproportionation/training ! This reaction matched rate rule [C_methyl;HCO] ! family: CO_Disproportionation HCO(33)+CH3(38)=CO(3)+CH4(41) 4.000000e+13 0.000 0.000
1213. HOCO(36) + CH3(38) ⇔ CO2(4) + CH4(41) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.4
Arrhenius(A=(1.69258e+07,'m^3/(mol*s)'), n=-0.25, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;O_Rrad] for rate rule [C_methyl;O_COrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -103.08
S298 (cal/mol*K) = -11.19
G298 (kcal/mol) = -99.75
! Template reaction: Disproportionation ! Flux pairs: CH3(38), CH4(41); HOCO(36), CO2(4); ! Estimated using template [Cs_rad;O_Rrad] for rate rule [C_methyl;O_COrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation HOCO(36)+CH3(38)=CO2(4)+CH4(41) 1.692576e+13 -0.250 0.000
1214. CHO2(35) + CH3(38) ⇔ CO2(4) + CH4(41) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.8+5.9+5.9
Arrhenius(A=(3.39715e+06,'m^3/(mol*s)'), n=-0.157081, Ea=(4.79603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;XH_s_Rrad] for rate rule [C_methyl;COpri_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -116.52
S298 (cal/mol*K) = -12.09
G298 (kcal/mol) = -112.92
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;XH_s_Rrad] for rate rule [C_methyl;COpri_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CHO2(35)+CH3(38)=CO2(4)+CH4(41) 3.397145e+12 -0.157 1.146
1215. CH3(38) + CH2OH(40) ⇔ CH2O(6) + CH4(41) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8.49e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Matched reaction 57 CH3O + CH3 <=> CH4 + CH2O in Disproportionation/training This reaction matched rate rule [C_methyl;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -75.42
S298 (cal/mol*K) = -7.96
G298 (kcal/mol) = -73.05
! Template reaction: Disproportionation ! Flux pairs: CH3(38), CH4(41); CH2OH(40), CH2O(6); ! Matched reaction 57 CH3O + CH3 <=> CH4 + CH2O in Disproportionation/training ! This reaction matched rate rule [C_methyl;O_Csrad] ! family: Disproportionation CH3(38)+CH2OH(40)=CH2O(6)+CH4(41) 8.490000e+13 0.000 0.000
1216. CH3(38) + CH3O(39) ⇔ CH2O(6) + CH4(41) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.2
Arrhenius(A=(7.57174e+07,'m^3/(mol*s)'), n=-0.509028, Ea=(-0.0566583,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cmethyl_Rrad] for rate rule [C_methyl;Cmethyl_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -84.12
S298 (cal/mol*K) = -4.25
G298 (kcal/mol) = -82.86
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;Cmethyl_Rrad] for rate rule [C_methyl;Cmethyl_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3(38)+CH3O(39)=CH2O(6)+CH4(41) 7.571738e+13 -0.509 -0.014
1217. CH3(38) + CH3O2(64) ⇔ HCOOH(7) + CH4(41) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(3.38515e+07,'m^3/(mol*s)'), n=-0.25, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -96.38
S298 (cal/mol*K) = -9.41
G298 (kcal/mol) = -93.58
! Template reaction: Disproportionation ! Flux pairs: CH3(38), CH4(41); CH3O2(64), HCOOH(7); ! Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3(38)+CH3O2(64)=HCOOH(7)+CH4(41) 3.385153e+13 -0.250 0.000
1218. CH3(38) + HOCH2O(47) ⇔ HCOOH(7) + CH4(41) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.1+6.1
Arrhenius(A=(432606,'m^3/(mol*s)'), n=0.133333, Ea=(0.229888,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;C/H2/Nd_Rrad] for rate rule [C_methyl;C/H2/Nd_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.86
S298 (cal/mol*K) = -6.94
G298 (kcal/mol) = -100.79
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;C/H2/Nd_Rrad] for rate rule [C_methyl;C/H2/Nd_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3(38)+HOCH2O(47)=HCOOH(7)+CH4(41) 4.326064e+11 0.133 0.055
1219. CH3(38) + C2H5O2(65) ⇔ CH4(41) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.4
Arrhenius(A=(1.69258e+07,'m^3/(mol*s)'), n=-0.25, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -94.75
S298 (cal/mol*K) = -6.61
G298 (kcal/mol) = -92.78
! Template reaction: Disproportionation ! Flux pairs: CH3(38), CH4(41); C2H5O2(65), HCOOCH3(9); ! Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CH3(38)+C2H5O2(65)=CH4(41)+HCOOCH3(9) 1.692576e+13 -0.250 0.000
1220. CH3(38) + C2H5O2(66) ⇔ CH4(41) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.1+6.1
Arrhenius(A=(432606,'m^3/(mol*s)'), n=0.133333, Ea=(0.229888,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;C/H2/Nd_Rrad] for rate rule [C_methyl;C/H2/Nd_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -103.40
S298 (cal/mol*K) = -7.16
G298 (kcal/mol) = -101.27
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;C/H2/Nd_Rrad] for rate rule [C_methyl;C/H2/Nd_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3(38)+C2H5O2(66)=CH4(41)+HCOOCH3(9) 4.326064e+11 0.133 0.055
1221. X(1) + C2H3O2(44) ⇔ SX(57) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -44.61
S298 (cal/mol*K) = -41.10
G298 (kcal/mol) = -32.36
! Template reaction: Surface_Adsorption_Single ! Flux pairs: C2H3O2(44), SX(57); X(1), SX(57); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+C2H3O2(44)=SX(57) 8.500e-01 0.000 0.000 STICK
1222. SX(57) ⇔ SX(122) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.8+2.6+5.8+7.3
SurfaceArrhenius(A=(1.11289e+12,'s^-1'), n=0, Ea=(180.146,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 family: Surface_Migration""")
H298 (kcal/mol) = 43.06
S298 (cal/mol*K) = 0.46
G298 (kcal/mol) = 42.92
! Template reaction: Surface_Migration ! Flux pairs: SX(57), SX(122); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Migration SX(57)=SX(122) 1.112889e+12 0.000 43.056
1223. X(1) + SX(57) ⇔ H*(10) + SX(205) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.7+8.6+11.7+13.2
SurfaceArrhenius(A=(7.42e+17,'m^2/(mol*s)'), n=0, Ea=(178.008,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 48 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation Ea raised from 0.0 to 178.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 42.73
S298 (cal/mol*K) = 1.72
G298 (kcal/mol) = 42.22
! Template reaction: Surface_Dissociation ! Flux pairs: SX(57), SX(205); SX(57), H*(10); ! From training reaction 48 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation ! Ea raised from 0.0 to 178.0 kJ/mol to match endothermicity of reaction. X(1)+SX(57)=H*(10)+SX(205) 7.420000e+21 0.000 42.545
1224. CO2(4) + SX(57) ⇔ SX(473) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(99.6159,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 93.5 to 99.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.36
S298 (cal/mol*K) = -25.99
G298 (kcal/mol) = 30.10
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(473); SX(57), SX(473); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 93.5 to 99.6 kJ/mol to match endothermicity of reaction. CO2(4)+SX(57)=SX(473) 1.000e-01 0.000 23.809 STICK
1225. CO2(4) + SX(57) ⇔ SX(474) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 15.05
S298 (cal/mol*K) = -28.43
G298 (kcal/mol) = 23.52
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(474); SX(57), SX(474); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+SX(57)=SX(474) 1.000e-01 0.000 17.462 STICK
1226. CH2O(6) + SX(57) ⇔ SX(475) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 10.44
S298 (cal/mol*K) = -32.43
G298 (kcal/mol) = 20.11
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(475); SX(57), SX(475); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+SX(57)=SX(475) 5.000e-02 0.000 17.462 STICK
1227. CH2O(6) + SX(57) ⇔ SX(476) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -16.54
S298 (cal/mol*K) = -38.49
G298 (kcal/mol) = -5.07
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(476); SX(57), SX(476); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+SX(57)=SX(476) 5.000e-02 0.000 17.462 STICK
1228. HCOOH(7) + SX(57) ⇔ SX(477) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.00
S298 (cal/mol*K) = -22.76
G298 (kcal/mol) = 19.78
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(477); SX(57), SX(477); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+SX(57)=SX(477) 5.000e-02 0.000 17.462 STICK
1229. HCOOH(7) + SX(57) ⇔ SX(478) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 5.82
S298 (cal/mol*K) = -29.38
G298 (kcal/mol) = 14.58
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(478); SX(57), SX(478); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+SX(57)=SX(478) 5.000e-02 0.000 17.462 STICK
1230. SX(57) + HCOOCH3(9) ⇔ SX(479) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.81
S298 (cal/mol*K) = -24.75
G298 (kcal/mol) = 21.18
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(479); SX(57), SX(479); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond SX(57)+HCOOCH3(9)=SX(479) 5.000e-02 0.000 17.462 STICK
1231. SX(57) + HCOOCH3(9) ⇔ SX(480) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 6.63
S298 (cal/mol*K) = -31.36
G298 (kcal/mol) = 15.98
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(480); SX(57), SX(480); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond SX(57)+HCOOCH3(9)=SX(480) 5.000e-02 0.000 17.462 STICK
1232. CHO3X(181) + CH2X(63) ⇔ O*(11) + SX(57) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -96.05
S298 (cal/mol*K) = -2.23
G298 (kcal/mol) = -95.39
! Template reaction: Surface_Abstraction ! Flux pairs: CHO3X(181), SX(57); CH2X(63), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CHO3X(181)+CH2X(63)=O*(11)+SX(57) 1.390000e+21 0.101 4.541
1233. O*(11) + SX(57) ⇔ OH*(12) + SX(205) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.9+8.0+11.3+12.9
SurfaceArrhenius(A=(6.596e+17,'m^2/(mol*s)'), n=0, Ea=(188.502,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 39 used for O;*-C-H Exact match found for rate rule [O;*-C-H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Ea raised from 0.0 to 188.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 45.50
S298 (cal/mol*K) = 6.13
G298 (kcal/mol) = 43.67
! Template reaction: Surface_Abstraction ! Flux pairs: SX(57), OH*(12); O*(11), SX(205); ! From training reaction 39 used for O;*-C-H ! Exact match found for rate rule [O;*-C-H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Ea raised from 0.0 to 188.5 kJ/mol to match endothermicity of reaction. O*(11)+SX(57)=OH*(12)+SX(205) 6.596000e+21 0.000 45.053
1234. X(1) + SX(123) ⇔ O*(11) + SX(57) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.2+14.6+15.4+15.8
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(45.3481,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -4.03
S298 (cal/mol*K) = -8.75
G298 (kcal/mol) = -1.43
! Template reaction: Surface_Dissociation ! Flux pairs: SX(123), SX(57); SX(123), O*(11); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(123)=O*(11)+SX(57) 8.733000e+20 0.000 10.838
1235. X(1) + X(1) + C2H4O3(85) ⇔ OH*(12) + SX(57) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(42.9553,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 43.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 11.55
S298 (cal/mol*K) = -37.00
G298 (kcal/mol) = 22.57
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O3(85), SX(57); C2H4O3(85), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 43.0 kJ/mol to match endothermicity of reaction. X(1)+X(1)+C2H4O3(85)=OH*(12)+SX(57) 8.000e-03 0.000 10.267 STICK
1236. CH2X(63) + C2HO3X(96) ⇔ CO*(14) + SX(57) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -42.45
S298 (cal/mol*K) = -11.35
G298 (kcal/mol) = -39.07
! Template reaction: Surface_Abstraction ! Flux pairs: C2HO3X(96), SX(57); CH2X(63), CO*(14); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CH2X(63)+C2HO3X(96)=CO*(14)+SX(57) 1.390000e+21 0.101 4.541
1237. HCO*(16) + SX(205) ⇔ CO*(14) + SX(57) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.5+17.0+17.2+17.2
SurfaceArrhenius(A=(2.14108e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -62.81
S298 (cal/mol*K) = -8.27
G298 (kcal/mol) = -60.34
! Template reaction: Surface_Abstraction ! Flux pairs: HCO*(16), SX(57); SX(205), CO*(14); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HCO*(16)+SX(205)=CO*(14)+SX(57) 2.141079e+21 0.051 2.271
1238. X(1) + SX(481) ⇔ CO*(14) + SX(57) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -36.73
S298 (cal/mol*K) = -8.87
G298 (kcal/mol) = -34.08
! Template reaction: Surface_Dissociation ! Flux pairs: SX(481), SX(57); SX(481), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(481)=CO*(14)+SX(57) 7.359755e+22 -0.106 6.489
1239. CO*(14) + SX(57) ⇔ X(1) + SX(482) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.8-6.6+1.4+5.5
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(463.285,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 460.3 to 463.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 110.01
S298 (cal/mol*K) = -34.99
G298 (kcal/mol) = 120.43
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(57), SX(482); CO*(14), SX(482); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 460.3 to 463.3 kJ/mol to match endothermicity of reaction. CO*(14)+SX(57)=X(1)+SX(482) 3.799000e+21 0.000 110.728
1240. CO2*(15) + SX(57) ⇔ X(1) + SX(473) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.3+13.7+15.2+15.9
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(83.9422,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 15.89
S298 (cal/mol*K) = -3.46
G298 (kcal/mol) = 16.92
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(57), SX(473); CO2*(15), SX(473); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+SX(57)=X(1)+SX(473) 1.243000e+22 0.000 20.063
1241. CO2*(15) + SX(57) ⇔ X(1) + SX(474) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+7.5+10.7+12.3
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(188.317,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 8.58
S298 (cal/mol*K) = -5.90
G298 (kcal/mol) = 10.34
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(57), SX(474); CO2*(15), SX(474); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+SX(57)=X(1)+SX(474) 7.849146e+22 -0.517 45.009
1242. CO2*(15) + SX(57) ⇔ CH2X(63) + C2HO4X(97) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+11.0+12.9+13.8
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(105.799,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 101.3 to 105.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 24.22
S298 (cal/mol*K) = -2.33
G298 (kcal/mol) = 24.91
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 101.3 to 105.8 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(57)=CH2X(63)+C2HO4X(97) 3.628000e+20 0.000 25.287
1243. CO2*(15) + SX(57) ⇔ HCOO*(17) + SX(205) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.3+1.3+6.5+9.1
SurfaceArrhenius(A=(7.256e+16,'m^2/(mol*s)'), n=0, Ea=(298.725,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-H] for rate rule [O=C=O;*C-H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 71.40
S298 (cal/mol*K) = -0.59
G298 (kcal/mol) = 71.57
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-H] for rate rule [O=C=O;*C-H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(57)=HCOO*(17)+SX(205) 7.256000e+20 0.000 71.397
1244. CO2*(15) + SX(57) ⇔ CH2X(63) + C2HO4X(98) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+10.2+12.3+13.4
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(121.169,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 114.2 to 121.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.28
S298 (cal/mol*K) = -9.06
G298 (kcal/mol) = 29.99
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 114.2 to 121.2 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(57)=CH2X(63)+C2HO4X(98) 3.628000e+20 0.000 28.960
1245. CO2*(15) + SX(57) ⇔ COOH*(18) + SX(205) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.5+5.7+9.4+11.3
SurfaceArrhenius(A=(7.256e+16,'m^2/(mol*s)'), n=0, Ea=(214.354,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [CO2;*C-H] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 214.1 to 214.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 51.18
S298 (cal/mol*K) = -0.33
G298 (kcal/mol) = 51.28
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [CO2;*C-H] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 214.1 to 214.4 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(57)=COOH*(18)+SX(205) 7.256000e+20 0.000 51.232
1246. X(1) + X(1) + C3H4O3(71) ⇔ HCO*(16) + SX(57) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -26.22
S298 (cal/mol*K) = -37.06
G298 (kcal/mol) = -15.18
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C3H4O3(71), SX(57); C3H4O3(71), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C3H4O3(71)=HCO*(16)+SX(57) 1.600e-02 0.000 0.000 STICK
1247. HCO*(16) + SX(57) ⇔ X(1) + SX(483) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.1+2.9+7.6+9.9
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(267.972,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 265.2 to 268.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 63.39
S298 (cal/mol*K) = -2.84
G298 (kcal/mol) = 64.23
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(57), SX(483); HCO*(16), SX(483); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 265.2 to 268.0 kJ/mol to match endothermicity of reaction. HCO*(16)+SX(57)=X(1)+SX(483) 7.620000e+20 0.000 64.047
1248. X(1) + X(1) + C3H4O4(87) ⇔ HCOO*(17) + SX(57) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(70.4881,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 70.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.14
S298 (cal/mol*K) = -27.76
G298 (kcal/mol) = 27.41
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C3H4O4(87), SX(57); C3H4O4(87), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 70.5 kJ/mol to match endothermicity of reaction. X(1)+X(1)+C3H4O4(87)=HCOO*(17)+SX(57) 1.600e-02 0.000 16.847 STICK
1249. X(1) + X(1) + C3H4O4(88) ⇔ COOH*(18) + SX(57) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(14.2758,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 14.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 5.01
S298 (cal/mol*K) = -31.92
G298 (kcal/mol) = 14.53
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C3H4O4(88), SX(57); C3H4O4(88), COOH*(18); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 14.3 kJ/mol to match endothermicity of reaction. X(1)+X(1)+C3H4O4(88)=COOH*(18)+SX(57) 1.600e-02 0.000 3.412 STICK
1250. COOH*(18) + SX(57) ⇔ X(1) + SX(484) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+11.8+13.5+14.3
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(97.3506,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 90.7 to 97.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.68
S298 (cal/mol*K) = -12.67
G298 (kcal/mol) = 25.45
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(57), SX(484); COOH*(18), SX(484); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 90.7 to 97.4 kJ/mol to match endothermicity of reaction. COOH*(18)+SX(57)=X(1)+SX(484) 7.620000e+20 0.000 23.267
1251. CH2O*(19) + SX(57) ⇔ X(1) + SX(475) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+13.3+15.0+15.9
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(99.0308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 96.0 to 99.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.93
S298 (cal/mol*K) = -12.97
G298 (kcal/mol) = 26.80
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(57), SX(475); CH2O*(19), SX(475); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 96.0 to 99.0 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(57)=X(1)+SX(475) 3.061600e+22 0.000 23.669
1252. CH2O*(19) + SX(57) ⇔ X(1) + SX(476) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -4.06
S298 (cal/mol*K) = -19.03
G298 (kcal/mol) = 1.61
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(57), SX(476); CH2O*(19), SX(476); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(19)+SX(57)=X(1)+SX(476) 3.234000e+23 0.000 18.910
1253. CH2O*(19) + SX(57) ⇔ CH2X(63) + SX(123) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.7+14.0+14.7+15.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(43.9946,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 40.5 to 44.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 9.40
S298 (cal/mol*K) = -15.95
G298 (kcal/mol) = 14.15
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 40.5 to 44.0 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(57)=CH2X(63)+SX(123) 1.814000e+20 0.000 10.515
1254. CH2O*(19) + SX(57) ⇔ CH3O*(20) + SX(205) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.3+5.6+9.3+11.1
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(209.056,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 208.8 to 209.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 49.90
S298 (cal/mol*K) = -15.86
G298 (kcal/mol) = 54.62
! Template reaction: Surface_Adsorption_Abstraction_vdW ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 208.8 to 209.1 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(57)=CH3O*(20)+SX(205) 3.628000e+20 0.000 49.966
1255. CH2O*(19) + SX(57) ⇔ CH2X(63) + SX(124) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.0+8.2+10.9+12.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(155.185,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 150.3 to 155.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 35.92
S298 (cal/mol*K) = -15.09
G298 (kcal/mol) = 40.41
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 150.3 to 155.2 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(57)=CH2X(63)+SX(124) 1.814000e+20 0.000 37.090
1256. CH2O*(19) + SX(57) ⇔ CH3OX(46) + SX(205) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+12.2+13.6+14.4
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(83.8522,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 82.6 to 83.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.74
S298 (cal/mol*K) = -15.64
G298 (kcal/mol) = 24.40
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 82.6 to 83.9 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(57)=CH3OX(46)+SX(205) 3.628000e+20 0.000 20.041
1257. X(1) + X(1) + S(485) ⇔ CH3O*(20) + SX(57) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(15.8646,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 15.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 5.07
S298 (cal/mol*K) = -37.04
G298 (kcal/mol) = 16.11
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(485), SX(57); S(485), CH3O*(20); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 15.9 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(485)=CH3O*(20)+SX(57) 8.000e-03 0.000 3.792 STICK
1258. X(1) + X(1) + S(486) ⇔ CH3O2*(21) + SX(57) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(47.478,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 47.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.08
S298 (cal/mol*K) = -28.70
G298 (kcal/mol) = 21.63
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(486), SX(57); S(486), CH3O2*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 47.5 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(486)=CH3O2*(21)+SX(57) 8.000e-03 0.000 11.348 STICK
1259. CO2X(51) + SX(57) ⇔ X(1) + SX(487) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.6+4.2+8.4+10.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(243.458,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 237.2 to 243.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 56.69
S298 (cal/mol*K) = 4.30
G298 (kcal/mol) = 55.41
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(57), SX(487); CO2X(51), SX(487); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 237.2 to 243.5 kJ/mol to match endothermicity of reaction. CO2X(51)+SX(57)=X(1)+SX(487) 7.620000e+20 0.000 58.188
1260. CH2X(63) + SX(253) ⇔ COX(60) + SX(57) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -43.13
S298 (cal/mol*K) = -6.10
G298 (kcal/mol) = -41.32
! Template reaction: Surface_Abstraction ! Flux pairs: SX(253), SX(57); CH2X(63), COX(60); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CH2X(63)+SX(253)=COX(60)+SX(57) 1.390000e+21 0.101 4.541
1261. CHOX2(61) + SX(205) ⇔ COX(60) + SX(57) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -61.88
S298 (cal/mol*K) = -7.18
G298 (kcal/mol) = -59.74
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX2(61), SX(57); SX(205), COX(60); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHOX2(61)+SX(205)=COX(60)+SX(57) 1.390000e+21 0.101 4.541
1262. X(1) + SX(488) ⇔ COX(60) + SX(57) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -35.80
S298 (cal/mol*K) = -7.78
G298 (kcal/mol) = -33.49
! Template reaction: Surface_Dissociation ! Flux pairs: SX(488), SX(57); SX(488), COX(60); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(488)=COX(60)+SX(57) 7.359755e+22 -0.106 6.489
1263. CHOX2(61) + SX(57) ⇔ CH2X(63) + SX(311) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -16.71
S298 (cal/mol*K) = -0.75
G298 (kcal/mol) = -16.49
! Template reaction: Surface_Abstraction ! Flux pairs: SX(57), SX(311); CHOX2(61), CH2X(63); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CHOX2(61)+SX(57)=CH2X(63)+SX(311) 1.390000e+21 0.101 4.541
1264. CH2OX2(52) + SX(205) ⇔ CHOX2(61) + SX(57) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -55.34
S298 (cal/mol*K) = -5.10
G298 (kcal/mol) = -53.82
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX2(52), SX(57); SX(205), CHOX2(61); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2OX2(52)+SX(205)=CHOX2(61)+SX(57) 4.282158e+21 0.051 2.271
1265. X(1) + SX(489) ⇔ CHOX2(61) + SX(57) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -24.88
S298 (cal/mol*K) = -4.60
G298 (kcal/mol) = -23.51
! Template reaction: Surface_Dissociation ! Flux pairs: SX(489), SX(57); SX(489), CHOX2(61); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(489)=CHOX2(61)+SX(57) 7.359755e+22 -0.106 6.489
1266. HOCOX(62) + SX(57) ⇔ CH2X(63) + SX(375) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -42.63
S298 (cal/mol*K) = -0.20
G298 (kcal/mol) = -42.57
! Template reaction: Surface_Abstraction ! Flux pairs: SX(57), SX(375); HOCOX(62), CH2X(63); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction HOCOX(62)+SX(57)=CH2X(63)+SX(375) 1.390000e+21 0.101 4.541
1267. SX(53) + SX(205) ⇔ HOCOX(62) + SX(57) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.5+17.0+17.2+17.2
SurfaceArrhenius(A=(2.14108e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -2.52
S298 (cal/mol*K) = 0.02
G298 (kcal/mol) = -2.52
! Template reaction: Surface_Abstraction ! Flux pairs: SX(53), SX(57); SX(205), HOCOX(62); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction SX(53)+SX(205)=HOCOX(62)+SX(57) 2.141079e+21 0.051 2.271
1268. X(1) + SX(490) ⇔ HOCOX(62) + SX(57) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.8+8.4+11.7+13.4
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(195.201,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 46.65
S298 (cal/mol*K) = 0.81
G298 (kcal/mol) = 46.41
! Template reaction: Surface_Dissociation ! Flux pairs: SX(490), SX(57); SX(490), HOCOX(62); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(490)=HOCOX(62)+SX(57) 7.359755e+22 -0.106 46.654
1269. CH2X(63) + SX(149) ⇔ CH2OX(176) + SX(57) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -5.70
S298 (cal/mol*K) = -7.28
G298 (kcal/mol) = -3.53
! Template reaction: Surface_Abstraction ! Flux pairs: SX(149), SX(57); CH2X(63), CH2OX(176); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CH2X(63)+SX(149)=CH2OX(176)+SX(57) 1.390000e+21 0.101 4.541
1270. CH3OX(46) + SX(205) ⇔ CH2OX(176) + SX(57) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -31.43
S298 (cal/mol*K) = -3.01
G298 (kcal/mol) = -30.53
! Template reaction: Surface_Abstraction ! Flux pairs: CH3OX(46), SX(57); SX(205), CH2OX(176); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH3OX(46)+SX(205)=CH2OX(176)+SX(57) 4.282158e+21 0.051 2.271
1271. X(1) + SX(491) ⇔ CH2OX(176) + SX(57) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -0.10
S298 (cal/mol*K) = -5.21
G298 (kcal/mol) = 1.46
! Template reaction: Surface_Dissociation ! Flux pairs: SX(491), SX(57); SX(491), CH2OX(176); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(491)=CH2OX(176)+SX(57) 7.359755e+22 -0.106 6.489
1272. CH2X(63) + SX(209) ⇔ CHOX(175) + SX(57) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -35.74
S298 (cal/mol*K) = 3.96
G298 (kcal/mol) = -36.92
! Template reaction: Surface_Abstraction ! Flux pairs: SX(209), SX(57); CH2X(63), CHOX(175); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CH2X(63)+SX(209)=CHOX(175)+SX(57) 1.390000e+21 0.101 4.541
1273. CH2OX(176) + SX(205) ⇔ CHOX(175) + SX(57) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -58.33
S298 (cal/mol*K) = -4.75
G298 (kcal/mol) = -56.92
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(176), SX(57); SX(205), CHOX(175); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2OX(176)+SX(205)=CHOX(175)+SX(57) 1.390000e+21 0.101 4.541
1274. X(1) + SX(492) ⇔ CHOX(175) + SX(57) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -63.48
S298 (cal/mol*K) = -7.97
G298 (kcal/mol) = -61.10
! Template reaction: Surface_Dissociation ! Flux pairs: SX(492), SX(57); SX(492), CHOX(175); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(492)=CHOX(175)+SX(57) 7.359755e+22 -0.106 6.489
1275. X(1) + X(1) + S(493) ⇔ CH3OX(46) + SX(57) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -19.15
S298 (cal/mol*K) = -43.06
G298 (kcal/mol) = -6.32
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(493), SX(57); S(493), CH3OX(46); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(493)=CH3OX(46)+SX(57) 1.600e-02 0.000 0.000 STICK
1276. CH2X(63) + SX(205) ⇔ CHX(32) + SX(57) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -55.40
S298 (cal/mol*K) = -3.04
G298 (kcal/mol) = -54.49
! Template reaction: Surface_Abstraction ! Flux pairs: SX(205), SX(57); CH2X(63), CHX(32); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2X(63)+SX(205)=CHX(32)+SX(57) 2.780000e+21 0.101 4.541 DUPLICATE
1277. CH2X(63) + SX(205) ⇔ CHX(32) + SX(57) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -55.40
S298 (cal/mol*K) = -3.04
G298 (kcal/mol) = -54.49
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(63), SX(57); SX(205), CHX(32); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CH2X(63)+SX(205)=CHX(32)+SX(57) 1.390000e+21 0.101 4.541 DUPLICATE
1278. X(1) + SX(494) ⇔ CHX(32) + SX(57) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -16.09
S298 (cal/mol*K) = -5.87
G298 (kcal/mol) = -14.34
! Template reaction: Surface_Dissociation ! Flux pairs: SX(494), SX(57); SX(494), CHX(32); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(494)=CHX(32)+SX(57) 7.359755e+22 -0.106 6.489
1279. CH3X(55) + SX(205) ⇔ CH2X(63) + SX(57) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.0+17.5+17.6+17.7
SurfaceArrhenius(A=(6.42324e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -38.06
S298 (cal/mol*K) = -9.75
G298 (kcal/mol) = -35.16
! Template reaction: Surface_Abstraction ! Flux pairs: CH3X(55), SX(57); SX(205), CH2X(63); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction CH3X(55)+SX(205)=CH2X(63)+SX(57) 6.423238e+21 0.051 2.271
1280. X(1) + SX(495) ⇔ CH2X(63) + SX(57) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 2.70
S298 (cal/mol*K) = -13.57
G298 (kcal/mol) = 6.75
! Template reaction: Surface_Dissociation ! Flux pairs: SX(495), SX(57); SX(495), CH2X(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(495)=CH2X(63)+SX(57) 7.359755e+22 -0.106 6.489
1281. X(1) + X(1) + S(496) ⇔ CH3X(55) + SX(57) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = 0.63
S298 (cal/mol*K) = -34.98
G298 (kcal/mol) = 11.05
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(496), SX(57); S(496), CH3X(55); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(496)=CH3X(55)+SX(57) 1.600e-02 0.000 0.000 STICK
1282. X(1) + X(1) + S(497) ⇔ SX(57) + SX(57) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(3.34533,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 3.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 2.75
S298 (cal/mol*K) = -39.72
G298 (kcal/mol) = 14.59
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(497), SX(57); S(497), SX(57); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 3.3 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(497)=SX(57)+SX(57) 1.600e-02 0.000 0.800 STICK
1283. X(1) + S(498) ⇔ SX(166) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -41.64
S298 (cal/mol*K) = -32.73
G298 (kcal/mol) = -31.89
! Template reaction: Surface_Adsorption_Single ! Flux pairs: S(498), SX(166); X(1), SX(166); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+S(498)=SX(166) 8.500e-01 0.000 0.000 STICK
1284. CH3X(55) + C2H2O3(67) ⇔ SX(166) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 2.15
S298 (cal/mol*K) = -37.87
G298 (kcal/mol) = 13.43
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH3X(55), SX(166); C2H2O3(67), SX(166); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3X(55)+C2H2O3(67)=SX(166) 1.000e-01 0.000 17.462 STICK
1285. SX(166) ⇔ SX(499) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+8.9+9.9+10.5
SurfaceArrhenius(A=(1.11289e+12,'s^-1'), n=0, Ea=(60.5233,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 family: Surface_Migration""")
H298 (kcal/mol) = -0.71
S298 (cal/mol*K) = 1.92
G298 (kcal/mol) = -1.28
! Template reaction: Surface_Migration ! Flux pairs: SX(166), SX(499); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Migration SX(166)=SX(499) 1.112889e+12 0.000 14.465
1286. SX(166) ⇔ SX(165) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+6.5+8.3+9.3
SurfaceArrhenius(A=(1.11289e+12,'s^-1'), n=0, Ea=(106.924,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 family: Surface_Migration""")
H298 (kcal/mol) = 25.56
S298 (cal/mol*K) = 5.03
G298 (kcal/mol) = 24.06
! Template reaction: Surface_Migration ! Flux pairs: SX(166), SX(165); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Migration SX(166)=SX(165) 1.112889e+12 0.000 25.555
1287. X(1) + SX(166) ⇔ CH3O*(20) + SX(205) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.4+8.5+12.1+14.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(210.756,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 50.37
S298 (cal/mol*K) = -7.23
G298 (kcal/mol) = 52.53
! Template reaction: Surface_Dissociation ! Flux pairs: SX(166), SX(205); SX(166), CH3O*(20); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(166)=CH3O*(20)+SX(205) 1.460000e+24 -0.213 50.372
1288. X(1) + SX(166) ⇔ HCOO*(17) + SX(441) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.8+5.3+10.0+12.4
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(271.5,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 64.89
S298 (cal/mol*K) = 0.04
G298 (kcal/mol) = 64.88
! Template reaction: Surface_Dissociation ! Flux pairs: SX(166), SX(441); SX(166), HCOO*(17); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(166)=HCOO*(17)+SX(441) 1.460000e+24 -0.213 64.890
1289. X(1) + SX(166) ⇔ H*(10) + SX(500) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+14.4+15.4+16.0
SurfaceArrhenius(A=(3.71e+17,'m^2/(mol*s)'), n=0, Ea=(61.0442,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 48 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 0.0 to 61.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 14.43
S298 (cal/mol*K) = -14.28
G298 (kcal/mol) = 18.68
! Template reaction: Surface_Dissociation ! Flux pairs: SX(166), SX(500); SX(166), H*(10); ! From training reaction 48 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 0.0 to 61.0 kJ/mol to match endothermicity of reaction. X(1)+SX(166)=H*(10)+SX(500) 3.710000e+21 0.000 14.590
1290. CO2(4) + SX(166) ⇔ SX(501) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.8133,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 73.1 to 73.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 16.54
S298 (cal/mol*K) = -30.92
G298 (kcal/mol) = 25.75
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(501); SX(166), SX(501); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 73.1 to 73.8 kJ/mol to match endothermicity of reaction. CO2(4)+SX(166)=SX(501) 1.000e-01 0.000 17.642 STICK
1291. CO2(4) + SX(166) ⇔ SX(502) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 15.40
S298 (cal/mol*K) = -30.10
G298 (kcal/mol) = 24.37
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(502); SX(166), SX(502); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+SX(166)=SX(502) 1.000e-01 0.000 17.462 STICK
1292. CH2O(6) + SX(166) ⇔ SX(503) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 8.09
S298 (cal/mol*K) = -38.83
G298 (kcal/mol) = 19.66
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(503); SX(166), SX(503); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+SX(166)=SX(503) 5.000e-02 0.000 17.462 STICK
1293. CH2O(6) + SX(166) ⇔ SX(504) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -16.20
S298 (cal/mol*K) = -40.16
G298 (kcal/mol) = -4.23
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(504); SX(166), SX(504); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+SX(166)=SX(504) 5.000e-02 0.000 17.462 STICK
1294. HCOOH(7) + SX(166) ⇔ SX(505) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 10.64
S298 (cal/mol*K) = -29.16
G298 (kcal/mol) = 19.33
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(505); SX(166), SX(505); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+SX(166)=SX(505) 5.000e-02 0.000 17.462 STICK
1295. HCOOH(7) + SX(166) ⇔ SX(506) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 6.17
S298 (cal/mol*K) = -31.05
G298 (kcal/mol) = 15.42
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(506); SX(166), SX(506); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+SX(166)=SX(506) 5.000e-02 0.000 17.462 STICK
1296. HCOOCH3(9) + SX(166) ⇔ SX(507) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 11.45
S298 (cal/mol*K) = -31.15
G298 (kcal/mol) = 20.73
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(507); SX(166), SX(507); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOCH3(9)+SX(166)=SX(507) 5.000e-02 0.000 17.462 STICK
1297. HCOOCH3(9) + SX(166) ⇔ SX(508) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 6.98
S298 (cal/mol*K) = -33.04
G298 (kcal/mol) = 16.83
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(508); SX(166), SX(508); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOCH3(9)+SX(166)=SX(508) 5.000e-02 0.000 17.462 STICK
1298. X(1) + X(1) + S(485) ⇔ H*(10) + SX(166) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -2.57
S298 (cal/mol*K) = -28.09
G298 (kcal/mol) = 5.80
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(485), H*(10); S(485), SX(166); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(485)=H*(10)+SX(166) 1.600e-02 0.000 0.000 STICK
1299. SX(182) + SX(205) ⇔ O*(11) + SX(166) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -130.97
S298 (cal/mol*K) = -1.36
G298 (kcal/mol) = -130.56
! Template reaction: Surface_Abstraction ! Flux pairs: SX(182), SX(166); SX(205), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction SX(182)+SX(205)=O*(11)+SX(166) 1.390000e+21 0.101 4.541
1300. CHO3X(181) + SX(441) ⇔ O*(11) + SX(166) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -144.14
S298 (cal/mol*K) = 0.71
G298 (kcal/mol) = -144.35
! Template reaction: Surface_Abstraction ! Flux pairs: CHO3X(181), SX(166); SX(441), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CHO3X(181)+SX(441)=O*(11)+SX(166) 1.390000e+21 0.101 4.541
1301. O*(11) + SX(166) ⇔ OH*(12) + SX(500) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.0+13.8+15.0+15.6
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(71.5378,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 39 used for O;*-C-H Exact match found for rate rule [O;*-C-H] Euclidian distance = 0 family: Surface_Abstraction Ea raised from 0.0 to 71.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.20
S298 (cal/mol*K) = -9.86
G298 (kcal/mol) = 20.14
! Template reaction: Surface_Abstraction ! Flux pairs: SX(166), OH*(12); O*(11), SX(500); ! From training reaction 39 used for O;*-C-H ! Exact match found for rate rule [O;*-C-H] ! Euclidian distance = 0 ! family: Surface_Abstraction ! Ea raised from 0.0 to 71.5 kJ/mol to match endothermicity of reaction. O*(11)+SX(166)=OH*(12)+SX(500) 3.298000e+21 0.000 17.098
1302. X(1) + SX(167) ⇔ O*(11) + SX(166) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.2+14.6+15.4+15.8
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(45.3481,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -4.38
S298 (cal/mol*K) = -7.07
G298 (kcal/mol) = -2.27
! Template reaction: Surface_Dissociation ! Flux pairs: SX(167), SX(166); SX(167), O*(11); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(167)=O*(11)+SX(166) 8.733000e+20 0.000 10.838
1303. X(1) + X(1) + S(145) ⇔ OH*(12) + SX(166) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(43.8306,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 43.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 11.20
S298 (cal/mol*K) = -35.33
G298 (kcal/mol) = 21.73
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(145), SX(166); S(145), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 43.8 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(145)=OH*(12)+SX(166) 8.000e-03 0.000 10.476 STICK
1304. SX(205) + SX(58) ⇔ CO*(14) + SX(166) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -76.44
S298 (cal/mol*K) = -5.11
G298 (kcal/mol) = -74.92
! Template reaction: Surface_Abstraction ! Flux pairs: SX(58), SX(166); SX(205), CO*(14); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction SX(205)+SX(58)=CO*(14)+SX(166) 1.390000e+21 0.101 4.541
1305. C2HO3X(96) + SX(441) ⇔ CO*(14) + SX(166) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -90.53
S298 (cal/mol*K) = -8.41
G298 (kcal/mol) = -88.03
! Template reaction: Surface_Abstraction ! Flux pairs: C2HO3X(96), SX(166); SX(441), CO*(14); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction C2HO3X(96)+SX(441)=CO*(14)+SX(166) 1.390000e+21 0.101 4.541
1306. HCO*(16) + SX(500) ⇔ CO*(14) + SX(166) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.5+17.0+17.2+17.2
SurfaceArrhenius(A=(2.14108e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -34.51
S298 (cal/mol*K) = 7.73
G298 (kcal/mol) = -36.81
! Template reaction: Surface_Abstraction ! Flux pairs: HCO*(16), SX(166); SX(500), CO*(14); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HCO*(16)+SX(500)=CO*(14)+SX(166) 2.141079e+21 0.051 2.271
1307. X(1) + SX(509) ⇔ CO*(14) + SX(166) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -30.90
S298 (cal/mol*K) = -3.93
G298 (kcal/mol) = -29.73
! Template reaction: Surface_Dissociation ! Flux pairs: SX(509), SX(166); SX(509), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(509)=CO*(14)+SX(166) 7.359755e+22 -0.106 6.489
1308. CO*(14) + SX(166) ⇔ X(1) + SX(510) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.0-7.7+0.7+4.9
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(483.791,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 483.0 to 483.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 115.45
S298 (cal/mol*K) = -20.32
G298 (kcal/mol) = 121.51
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(166), SX(510); CO*(14), SX(510); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 483.0 to 483.8 kJ/mol to match endothermicity of reaction. CO*(14)+SX(166)=X(1)+SX(510) 3.799000e+21 0.000 115.629
1309. CO2*(15) + SX(166) ⇔ X(1) + SX(501) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.3+13.7+15.2+15.9
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(83.9422,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 10.07
S298 (cal/mol*K) = -8.39
G298 (kcal/mol) = 12.57
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(166), SX(501); CO2*(15), SX(501); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+SX(166)=X(1)+SX(501) 1.243000e+22 0.000 20.063
1310. CO2*(15) + SX(166) ⇔ X(1) + SX(502) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+7.5+10.7+12.3
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(188.317,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 8.93
S298 (cal/mol*K) = -7.57
G298 (kcal/mol) = 11.19
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(166), SX(502); CO2*(15), SX(502); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+SX(166)=X(1)+SX(502) 7.849146e+22 -0.517 45.009
1311. CO2*(15) + SX(166) ⇔ SX(205) + SX(101) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.6+4.0+8.2+10.3
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(241.233,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 57.66
S298 (cal/mol*K) = -11.33
G298 (kcal/mol) = 61.03
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(166)=SX(205)+SX(101) 3.628000e+20 0.000 57.656
1312. CO2*(15) + SX(166) ⇔ C2HO4X(97) + SX(441) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.0+0.8+6.0+8.7
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(302.518,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 72.30
S298 (cal/mol*K) = -5.26
G298 (kcal/mol) = 73.87
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(166)=C2HO4X(97)+SX(441) 3.628000e+20 0.000 72.304
1313. CO2*(15) + SX(166) ⇔ HCOO*(17) + SX(500) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.3+7.1+10.3+11.8
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(180.422,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-H] for rate rule [O=C=O;*C-H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 180.3 to 180.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 43.10
S298 (cal/mol*K) = -16.59
G298 (kcal/mol) = 48.04
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-H] for rate rule [O=C=O;*C-H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 180.3 to 180.4 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(166)=HCOO*(17)+SX(500) 3.628000e+20 0.000 43.122
1314. CO2*(15) + SX(166) ⇔ SX(205) + SX(102) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.6-3.5+3.2+6.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(384.42,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 91.88
S298 (cal/mol*K) = -10.25
G298 (kcal/mol) = 94.93
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(166)=SX(205)+SX(102) 3.628000e+20 0.000 91.878
1315. CO2*(15) + SX(166) ⇔ C2HO4X(98) + SX(441) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.4+0.1+5.6+8.3
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(315.346,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 75.37
S298 (cal/mol*K) = -12.00
G298 (kcal/mol) = 78.95
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(166)=C2HO4X(98)+SX(441) 3.628000e+20 0.000 75.369
1316. CO2*(15) + SX(166) ⇔ COOH*(18) + SX(500) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+11.5+13.2+14.0
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(97.3899,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [CO2;*C-H] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 95.7 to 97.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.88
S298 (cal/mol*K) = -16.33
G298 (kcal/mol) = 27.74
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [CO2;*C-H] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 95.7 to 97.4 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(166)=COOH*(18)+SX(500) 3.628000e+20 0.000 23.277
1317. X(1) + X(1) + S(511) ⇔ HCO*(16) + SX(166) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -20.40
S298 (cal/mol*K) = -32.12
G298 (kcal/mol) = -10.83
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(511), SX(166); S(511), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(511)=HCO*(16)+SX(166) 1.600e-02 0.000 0.000 STICK
1318. HCO*(16) + SX(166) ⇔ X(1) + SX(512) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.0+2.9+7.6+9.9
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(267.096,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 266.7 to 267.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 63.74
S298 (cal/mol*K) = -4.52
G298 (kcal/mol) = 65.08
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(166), SX(512); HCO*(16), SX(512); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 266.7 to 267.1 kJ/mol to match endothermicity of reaction. HCO*(16)+SX(166)=X(1)+SX(512) 7.620000e+20 0.000 63.838
1319. X(1) + X(1) + S(513) ⇔ HCOO*(17) + SX(166) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(71.3635,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 71.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.79
S298 (cal/mol*K) = -26.09
G298 (kcal/mol) = 26.57
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(513), SX(166); S(513), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 71.4 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(513)=HCOO*(17)+SX(166) 1.600e-02 0.000 17.056 STICK
1320. X(1) + X(1) + S(514) ⇔ COOH*(18) + SX(166) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(40.0784,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 40.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 10.84
S298 (cal/mol*K) = -26.99
G298 (kcal/mol) = 18.88
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(514), SX(166); S(514), COOH*(18); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 40.1 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(514)=COOH*(18)+SX(166) 1.600e-02 0.000 9.579 STICK
1321. COOH*(18) + SX(166) ⇔ X(1) + SX(515) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+11.8+13.5+14.4
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(96.4752,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 92.2 to 96.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.03
S298 (cal/mol*K) = -14.34
G298 (kcal/mol) = 26.30
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(166), SX(515); COOH*(18), SX(515); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 92.2 to 96.5 kJ/mol to match endothermicity of reaction. COOH*(18)+SX(166)=X(1)+SX(515) 7.620000e+20 0.000 23.058
1322. CH2O*(19) + SX(166) ⇔ X(1) + SX(503) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.3+13.9+15.4+16.2
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(87.6483,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 86.1 to 87.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 20.58
S298 (cal/mol*K) = -19.37
G298 (kcal/mol) = 26.35
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(166), SX(503); CH2O*(19), SX(503); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 86.1 to 87.6 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(166)=X(1)+SX(503) 3.061600e+22 0.000 20.948
1323. CH2O*(19) + SX(166) ⇔ X(1) + SX(504) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -3.71
S298 (cal/mol*K) = -20.70
G298 (kcal/mol) = 2.46
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(166), SX(504); CH2O*(19), SX(504); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(19)+SX(166)=X(1)+SX(504) 3.234000e+23 0.000 18.910
1324. CH2O*(19) + SX(166) ⇔ SX(205) + SX(127) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+3.8+7.9+10.0
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(239.327,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 57.20
S298 (cal/mol*K) = -15.95
G298 (kcal/mol) = 61.95
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+SX(166)=SX(205)+SX(127) 1.814000e+20 0.000 57.201
1325. CH2O*(19) + SX(166) ⇔ SX(123) + SX(441) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.9+3.7+7.9+10.0
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(240.518,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 57.49
S298 (cal/mol*K) = -18.88
G298 (kcal/mol) = 63.11
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+SX(166)=SX(123)+SX(441) 1.814000e+20 0.000 57.485
1326. CH2O*(19) + SX(166) ⇔ CH3O*(20) + SX(500) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+11.4+13.1+13.9
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(92.0924,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 90.4 to 92.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.60
S298 (cal/mol*K) = -31.86
G298 (kcal/mol) = 31.09
! Template reaction: Surface_Adsorption_Abstraction_vdW ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 90.4 to 92.1 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(166)=CH3O*(20)+SX(500) 1.814000e+20 0.000 22.011
1327. CH2O*(19) + SX(166) ⇔ SX(205) + SX(128) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.6-6.2+1.3+5.0
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(429.582,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 102.67
S298 (cal/mol*K) = -17.53
G298 (kcal/mol) = 107.90
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+SX(166)=SX(205)+SX(128) 1.814000e+20 0.000 102.673
1328. CH2O*(19) + SX(166) ⇔ SX(124) + SX(441) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.5-2.1+4.0+7.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(351.459,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 84.00
S298 (cal/mol*K) = -18.03
G298 (kcal/mol) = 89.37
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+SX(166)=SX(124)+SX(441) 1.814000e+20 0.000 84.001
1329. CH2O*(19) + SX(166) ⇔ CH3OX(46) + SX(500) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -8.56
S298 (cal/mol*K) = -31.64
G298 (kcal/mol) = 0.87
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+SX(166)=CH3OX(46)+SX(500) 1.814000e+20 0.000 9.685
1330. X(1) + X(1) + S(516) ⇔ CH3O*(20) + SX(166) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(16.7399,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 16.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 4.72
S298 (cal/mol*K) = -33.98
G298 (kcal/mol) = 14.85
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(516), SX(166); S(516), CH3O*(20); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 16.7 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(516)=CH3O*(20)+SX(166) 1.600e-02 0.000 4.001 STICK
1331. X(1) + X(1) + S(517) ⇔ CH3O2*(21) + SX(166) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(48.3533,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 48.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 12.73
S298 (cal/mol*K) = -27.03
G298 (kcal/mol) = 20.79
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(517), SX(166); S(517), CH3O2*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 48.4 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(517)=CH3O2*(21)+SX(166) 8.000e-03 0.000 11.557 STICK
1332. CO2X(51) + SX(166) ⇔ X(1) + SX(518) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.5+4.2+8.4+10.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(242.583,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 238.7 to 242.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 57.04
S298 (cal/mol*K) = 2.63
G298 (kcal/mol) = 56.26
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(166), SX(518); CO2X(51), SX(518); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 238.7 to 242.6 kJ/mol to match endothermicity of reaction. CO2X(51)+SX(166)=X(1)+SX(518) 7.620000e+20 0.000 57.979
1333. SX(205) + SX(286) ⇔ COX(60) + SX(166) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -77.13
S298 (cal/mol*K) = 0.14
G298 (kcal/mol) = -77.17
! Template reaction: Surface_Abstraction ! Flux pairs: SX(286), SX(166); SX(205), COX(60); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction SX(205)+SX(286)=COX(60)+SX(166) 1.390000e+21 0.101 4.541
1334. SX(253) + SX(441) ⇔ COX(60) + SX(166) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -91.22
S298 (cal/mol*K) = -3.16
G298 (kcal/mol) = -90.28
! Template reaction: Surface_Abstraction ! Flux pairs: SX(253), SX(166); SX(441), COX(60); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction SX(253)+SX(441)=COX(60)+SX(166) 1.390000e+21 0.101 4.541
1335. CHOX2(61) + SX(500) ⇔ COX(60) + SX(166) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -33.58
S298 (cal/mol*K) = 8.81
G298 (kcal/mol) = -36.21
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX2(61), SX(166); SX(500), COX(60); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHOX2(61)+SX(500)=COX(60)+SX(166) 1.390000e+21 0.101 4.541
1336. X(1) + SX(519) ⇔ COX(60) + SX(166) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -29.98
S298 (cal/mol*K) = -2.84
G298 (kcal/mol) = -29.13
! Template reaction: Surface_Dissociation ! Flux pairs: SX(519), SX(166); SX(519), COX(60); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(519)=COX(60)+SX(166) 7.359755e+22 -0.106 6.489
1337. SX(205) + SX(56) ⇔ CHOX2(61) + SX(166) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -16.43
S298 (cal/mol*K) = 8.14
G298 (kcal/mol) = -18.86
! Template reaction: Surface_Abstraction ! Flux pairs: SX(56), SX(166); SX(205), CHOX2(61); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction SX(205)+SX(56)=CHOX2(61)+SX(166) 1.390000e+21 0.101 4.541
1338. SX(311) + SX(441) ⇔ CHOX2(61) + SX(166) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -31.37
S298 (cal/mol*K) = 3.69
G298 (kcal/mol) = -32.47
! Template reaction: Surface_Abstraction ! Flux pairs: SX(311), SX(166); SX(441), CHOX2(61); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction SX(311)+SX(441)=CHOX2(61)+SX(166) 1.390000e+21 0.101 4.541
1339. CH2OX2(52) + SX(500) ⇔ CHOX2(61) + SX(166) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -27.04
S298 (cal/mol*K) = 10.89
G298 (kcal/mol) = -30.29
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX2(52), SX(166); SX(500), CHOX2(61); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2OX2(52)+SX(500)=CHOX2(61)+SX(166) 4.282158e+21 0.051 2.271
1340. X(1) + SX(520) ⇔ CHOX2(61) + SX(166) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -19.06
S298 (cal/mol*K) = 0.34
G298 (kcal/mol) = -19.16
! Template reaction: Surface_Dissociation ! Flux pairs: SX(520), SX(166); SX(520), CHOX2(61); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(520)=CHOX2(61)+SX(166) 7.359755e+22 -0.106 6.489
1341. HOCOX(62) + SX(166) ⇔ SX(205) + SX(381) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -9.19
S298 (cal/mol*K) = -9.20
G298 (kcal/mol) = -6.45
! Template reaction: Surface_Abstraction ! Flux pairs: SX(166), SX(381); HOCOX(62), SX(205); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction HOCOX(62)+SX(166)=SX(205)+SX(381) 1.390000e+21 0.101 4.541
1342. SX(375) + SX(441) ⇔ HOCOX(62) + SX(166) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -5.46
S298 (cal/mol*K) = 3.14
G298 (kcal/mol) = -6.39
! Template reaction: Surface_Abstraction ! Flux pairs: SX(375), SX(166); SX(441), HOCOX(62); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction SX(375)+SX(441)=HOCOX(62)+SX(166) 1.390000e+21 0.101 4.541
1343. HOCOX(62) + SX(166) ⇔ SX(53) + SX(500) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.5+17.0+17.2+17.2
SurfaceArrhenius(A=(2.14108e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -25.78
S298 (cal/mol*K) = -16.02
G298 (kcal/mol) = -21.01
! Template reaction: Surface_Abstraction ! Flux pairs: SX(166), SX(53); HOCOX(62), SX(500); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HOCOX(62)+SX(166)=SX(53)+SX(500) 2.141079e+21 0.051 2.271
1344. X(1) + SX(521) ⇔ HOCOX(62) + SX(166) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+7.1+10.9+12.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(219.564,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 52.48
S298 (cal/mol*K) = 5.74
G298 (kcal/mol) = 50.77
! Template reaction: Surface_Dissociation ! Flux pairs: SX(521), SX(166); SX(521), HOCOX(62); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(521)=HOCOX(62)+SX(166) 7.359755e+22 -0.106 52.477
1345. SX(205) + SX(163) ⇔ CH2OX(176) + SX(166) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -53.46
S298 (cal/mol*K) = -3.31
G298 (kcal/mol) = -52.47
! Template reaction: Surface_Abstraction ! Flux pairs: SX(163), SX(166); SX(205), CH2OX(176); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction SX(205)+SX(163)=CH2OX(176)+SX(166) 1.390000e+21 0.101 4.541
1346. SX(149) + SX(441) ⇔ CH2OX(176) + SX(166) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -53.79
S298 (cal/mol*K) = -4.35
G298 (kcal/mol) = -52.49
! Template reaction: Surface_Abstraction ! Flux pairs: SX(149), SX(166); SX(441), CH2OX(176); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction SX(149)+SX(441)=CH2OX(176)+SX(166) 1.390000e+21 0.101 4.541
1347. CH3OX(46) + SX(500) ⇔ CH2OX(176) + SX(166) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -3.13
S298 (cal/mol*K) = 12.99
G298 (kcal/mol) = -7.00
! Template reaction: Surface_Abstraction ! Flux pairs: CH3OX(46), SX(166); SX(500), CH2OX(176); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH3OX(46)+SX(500)=CH2OX(176)+SX(166) 4.282158e+21 0.051 2.271
1348. X(1) + SX(522) ⇔ CH2OX(176) + SX(166) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 2.26
S298 (cal/mol*K) = 1.19
G298 (kcal/mol) = 1.91
! Template reaction: Surface_Dissociation ! Flux pairs: SX(522), SX(166); SX(522), CH2OX(176); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(522)=CH2OX(176)+SX(166) 7.359755e+22 -0.106 6.489
1349. SX(205) + SX(420) ⇔ CHOX(175) + SX(166) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -83.37
S298 (cal/mol*K) = 6.27
G298 (kcal/mol) = -85.24
! Template reaction: Surface_Abstraction ! Flux pairs: SX(420), SX(166); SX(205), CHOX(175); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction SX(205)+SX(420)=CHOX(175)+SX(166) 1.390000e+21 0.101 4.541
1350. SX(209) + SX(441) ⇔ CHOX(175) + SX(166) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -83.82
S298 (cal/mol*K) = 6.89
G298 (kcal/mol) = -85.88
! Template reaction: Surface_Abstraction ! Flux pairs: SX(209), SX(166); SX(441), CHOX(175); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction SX(209)+SX(441)=CHOX(175)+SX(166) 1.390000e+21 0.101 4.541
1351. CH2OX(176) + SX(500) ⇔ CHOX(175) + SX(166) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -30.03
S298 (cal/mol*K) = 11.24
G298 (kcal/mol) = -33.38
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(176), SX(166); SX(500), CHOX(175); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2OX(176)+SX(500)=CHOX(175)+SX(166) 1.390000e+21 0.101 4.541
1352. X(1) + SX(523) ⇔ CHOX(175) + SX(166) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -61.12
S298 (cal/mol*K) = -1.58
G298 (kcal/mol) = -60.65
! Template reaction: Surface_Dissociation ! Flux pairs: SX(523), SX(166); SX(523), CHOX(175); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(523)=CHOX(175)+SX(166) 7.359755e+22 -0.106 6.489
1353. X(1) + X(1) + S(524) ⇔ CH3OX(46) + SX(166) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -16.80
S298 (cal/mol*K) = -36.67
G298 (kcal/mol) = -5.87
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(524), SX(166); S(524), CH3OX(46); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(524)=CH3OX(46)+SX(166) 1.600e-02 0.000 0.000 STICK
1354. SX(205) + SX(441) ⇔ CHX(32) + SX(166) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -103.48
S298 (cal/mol*K) = -0.10
G298 (kcal/mol) = -103.45
! Template reaction: Surface_Abstraction ! Flux pairs: SX(441), SX(166); SX(205), CHX(32); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction SX(205)+SX(441)=CHX(32)+SX(166) 2.780000e+21 0.101 4.541
1355. CH2X(63) + SX(500) ⇔ CHX(32) + SX(166) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -27.10
S298 (cal/mol*K) = 12.96
G298 (kcal/mol) = -30.96
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(63), SX(166); SX(500), CHX(32); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2X(63)+SX(500)=CHX(32)+SX(166) 2.780000e+21 0.101 4.541
1356. X(1) + SX(525) ⇔ CHX(32) + SX(166) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -13.73
S298 (cal/mol*K) = 0.52
G298 (kcal/mol) = -13.89
! Template reaction: Surface_Dissociation ! Flux pairs: SX(525), SX(166); SX(525), CHX(32); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(525)=CHX(32)+SX(166) 7.359755e+22 -0.106 6.489
1357. SX(205) + SX(220) ⇔ CH2X(63) + SX(166) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -44.44
S298 (cal/mol*K) = 1.97
G298 (kcal/mol) = -45.03
! Template reaction: Surface_Abstraction ! Flux pairs: SX(220), SX(166); SX(205), CH2X(63); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction SX(205)+SX(220)=CH2X(63)+SX(166) 1.390000e+21 0.101 4.541
1358. SX(57) + SX(441) ⇔ CH2X(63) + SX(166) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -48.08
S298 (cal/mol*K) = 2.94
G298 (kcal/mol) = -48.96
! Template reaction: Surface_Abstraction ! Flux pairs: SX(57), SX(166); SX(441), CH2X(63); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction SX(57)+SX(441)=CH2X(63)+SX(166) 1.390000e+21 0.101 4.541
1359. CH3X(55) + SX(500) ⇔ CH2X(63) + SX(166) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.0+17.5+17.6+17.7
SurfaceArrhenius(A=(6.42324e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -9.76
S298 (cal/mol*K) = 6.25
G298 (kcal/mol) = -11.63
! Template reaction: Surface_Abstraction ! Flux pairs: CH3X(55), SX(166); SX(500), CH2X(63); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction CH3X(55)+SX(500)=CH2X(63)+SX(166) 6.423238e+21 0.051 2.271
1360. X(1) + SX(526) ⇔ CH2X(63) + SX(166) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 5.06
S298 (cal/mol*K) = -7.17
G298 (kcal/mol) = 7.20
! Template reaction: Surface_Dissociation ! Flux pairs: SX(526), SX(166); SX(526), CH2X(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(526)=CH2X(63)+SX(166) 7.359755e+22 -0.106 6.489
1361. X(1) + X(1) + S(527) ⇔ CH3X(55) + SX(166) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(10.0297,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 10.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 2.99
S298 (cal/mol*K) = -28.58
G298 (kcal/mol) = 11.50
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(527), SX(166); S(527), CH3X(55); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 10.0 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(527)=CH3X(55)+SX(166) 1.600e-02 0.000 2.397 STICK
1362. X(1) + X(1) + S(528) ⇔ SX(57) + SX(166) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(14.7278,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 14.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 5.11
S298 (cal/mol*K) = -34.70
G298 (kcal/mol) = 15.45
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(528), SX(166); S(528), SX(57); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 14.7 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(528)=SX(57)+SX(166) 1.600e-02 0.000 3.520 STICK
1363. X(1) + X(1) + S(529) ⇔ SX(166) + SX(166) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(26.1103,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 26.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 7.47
S298 (cal/mol*K) = -26.93
G298 (kcal/mol) = 15.49
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(529), SX(166); S(529), SX(166); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 26.1 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(529)=SX(166)+SX(166) 1.600e-02 0.000 6.241 STICK
1364. X(1) + S(530) ⇔ SX(222) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -44.61
S298 (cal/mol*K) = -41.10
G298 (kcal/mol) = -32.36
! Template reaction: Surface_Adsorption_Single ! Flux pairs: S(530), SX(222); X(1), SX(222); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+S(530)=SX(222) 8.500e-01 0.000 0.000 STICK
1365. SX(222) ⇔ SX(221) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+6.0+8.0+9.0
SurfaceArrhenius(A=(1.11289e+12,'s^-1'), n=0, Ea=(115.962,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 family: Surface_Migration Ea raised from 115.0 to 116.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.49
S298 (cal/mol*K) = -2.46
G298 (kcal/mol) = 28.23
! Template reaction: Surface_Migration ! Flux pairs: SX(222), SX(221); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Migration ! Ea raised from 115.0 to 116.0 kJ/mol to match endothermicity of reaction. SX(222)=SX(221) 1.112889e+12 0.000 27.716
1366. X(1) + SX(222) ⇔ H*(10) + SX(434) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+8.1+11.4+13.0
SurfaceArrhenius(A=(7.42e+17,'m^2/(mol*s)'), n=0, Ea=(186.221,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 48 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation Ea raised from 0.0 to 186.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 44.32
S298 (cal/mol*K) = 0.09
G298 (kcal/mol) = 44.30
! Template reaction: Surface_Dissociation ! Flux pairs: SX(222), SX(434); SX(222), H*(10); ! From training reaction 48 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation ! Ea raised from 0.0 to 186.2 kJ/mol to match endothermicity of reaction. X(1)+SX(222)=H*(10)+SX(434) 7.420000e+21 0.000 44.508
1367. CO2(4) + SX(222) ⇔ SX(531) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(106.218,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 99.0 to 106.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.66
S298 (cal/mol*K) = -27.38
G298 (kcal/mol) = 31.82
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(531); SX(222), SX(531); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 99.0 to 106.2 kJ/mol to match endothermicity of reaction. CO2(4)+SX(222)=SX(531) 1.000e-01 0.000 25.387 STICK
1368. CO2(4) + SX(222) ⇔ SX(532) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(76.7051,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 73.1 to 76.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 16.35
S298 (cal/mol*K) = -29.82
G298 (kcal/mol) = 25.24
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(532); SX(222), SX(532); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 73.1 to 76.7 kJ/mol to match endothermicity of reaction. CO2(4)+SX(222)=SX(532) 1.000e-01 0.000 18.333 STICK
1369. CH2O(6) + SX(222) ⇔ SX(533) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 11.75
S298 (cal/mol*K) = -33.82
G298 (kcal/mol) = 21.83
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(533); SX(222), SX(533); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+SX(222)=SX(533) 5.000e-02 0.000 17.462 STICK
1370. CH2O(6) + SX(222) ⇔ SX(534) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -15.24
S298 (cal/mol*K) = -39.88
G298 (kcal/mol) = -3.36
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(534); SX(222), SX(534); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+SX(222)=SX(534) 5.000e-02 0.000 17.462 STICK
1371. HCOOH(7) + SX(222) ⇔ SX(535) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 14.30
S298 (cal/mol*K) = -24.15
G298 (kcal/mol) = 21.50
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(535); SX(222), SX(535); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+SX(222)=SX(535) 5.000e-02 0.000 17.462 STICK
1372. HCOOH(7) + SX(222) ⇔ SX(536) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 7.12
S298 (cal/mol*K) = -30.77
G298 (kcal/mol) = 16.29
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(536); SX(222), SX(536); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+SX(222)=SX(536) 5.000e-02 0.000 17.462 STICK
1373. HCOOCH3(9) + SX(222) ⇔ SX(537) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 15.11
S298 (cal/mol*K) = -26.14
G298 (kcal/mol) = 22.90
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(537); SX(222), SX(537); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOCH3(9)+SX(222)=SX(537) 5.000e-02 0.000 17.462 STICK
1374. HCOOCH3(9) + SX(222) ⇔ SX(538) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 7.94
S298 (cal/mol*K) = -32.76
G298 (kcal/mol) = 17.70
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(538); SX(222), SX(538); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOCH3(9)+SX(222)=SX(538) 5.000e-02 0.000 17.462 STICK
1375. X(1) + X(1) + COCO(435) ⇔ H*(10) + SX(222) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.024, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 1.5 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -4.31
S298 (cal/mol*K) = -37.33
G298 (kcal/mol) = 6.81
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: COCO(435), H*(10); COCO(435), SX(222); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 1.5 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+COCO(435)=H*(10)+SX(222) 2.400e-02 0.000 0.000 STICK
1376. CH2X(63) + SX(183) ⇔ O*(11) + SX(222) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -87.19
S298 (cal/mol*K) = -4.22
G298 (kcal/mol) = -85.94
! Template reaction: Surface_Abstraction ! Flux pairs: SX(183), SX(222); CH2X(63), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CH2X(63)+SX(183)=O*(11)+SX(222) 1.390000e+21 0.101 4.541
1377. O*(11) + SX(222) ⇔ OH*(12) + SX(434) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.7+7.5+11.0+12.7
SurfaceArrhenius(A=(6.596e+17,'m^2/(mol*s)'), n=0, Ea=(196.715,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 39 used for O;*-C-H Exact match found for rate rule [O;*-C-H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Ea raised from 0.0 to 196.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 47.09
S298 (cal/mol*K) = 4.51
G298 (kcal/mol) = 45.75
! Template reaction: Surface_Abstraction ! Flux pairs: SX(222), OH*(12); O*(11), SX(434); ! From training reaction 39 used for O;*-C-H ! Exact match found for rate rule [O;*-C-H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Ea raised from 0.0 to 196.7 kJ/mol to match endothermicity of reaction. O*(11)+SX(222)=OH*(12)+SX(434) 6.596000e+21 0.000 47.016
1378. X(1) + SX(129) ⇔ O*(11) + SX(222) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.2+14.6+15.4+15.8
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(45.3481,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -5.34
S298 (cal/mol*K) = -7.36
G298 (kcal/mol) = -3.14
! Template reaction: Surface_Dissociation ! Flux pairs: SX(129), SX(222); SX(129), O*(11); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(129)=O*(11)+SX(222) 8.733000e+20 0.000 10.838
1379. X(1) + X(1) + OCOCO(436) ⇔ OH*(12) + SX(222) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(36.3533,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 36.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 10.24
S298 (cal/mol*K) = -34.23
G298 (kcal/mol) = 20.45
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: OCOCO(436), SX(222); OCOCO(436), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 36.4 kJ/mol to match endothermicity of reaction. X(1)+X(1)+OCOCO(436)=OH*(12)+SX(222) 1.600e-02 0.000 8.689 STICK
1380. CH2X(63) + SX(200) ⇔ CO*(14) + SX(222) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -29.55
S298 (cal/mol*K) = -3.27
G298 (kcal/mol) = -28.58
! Template reaction: Surface_Abstraction ! Flux pairs: SX(200), SX(222); CH2X(63), CO*(14); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CH2X(63)+SX(200)=CO*(14)+SX(222) 1.390000e+21 0.101 4.541
1381. HCO*(16) + SX(434) ⇔ CO*(14) + SX(222) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.5+17.0+17.2+17.2
SurfaceArrhenius(A=(2.14108e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -64.40
S298 (cal/mol*K) = -6.64
G298 (kcal/mol) = -62.42
! Template reaction: Surface_Abstraction ! Flux pairs: HCO*(16), SX(222); SX(434), CO*(14); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HCO*(16)+SX(434)=CO*(14)+SX(222) 2.141079e+21 0.051 2.271
1382. X(1) + SX(539) ⇔ CO*(14) + SX(222) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -38.03
S298 (cal/mol*K) = -7.48
G298 (kcal/mol) = -35.80
! Template reaction: Surface_Dissociation ! Flux pairs: SX(539), SX(222); SX(539), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(539)=CO*(14)+SX(222) 7.359755e+22 -0.106 6.489
1383. CO*(14) + SX(222) ⇔ X(1) + SX(540) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.5-7.0+1.2+5.3
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(469.887,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 465.7 to 469.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 111.31
S298 (cal/mol*K) = -36.39
G298 (kcal/mol) = 122.15
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(222), SX(540); CO*(14), SX(540); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 465.7 to 469.9 kJ/mol to match endothermicity of reaction. CO*(14)+SX(222)=X(1)+SX(540) 3.799000e+21 0.000 112.306
1384. CO2*(15) + SX(222) ⇔ X(1) + SX(531) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.3+13.7+15.2+15.9
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(83.9422,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 17.19
S298 (cal/mol*K) = -4.85
G298 (kcal/mol) = 18.64
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(222), SX(531); CO2*(15), SX(531); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+SX(222)=X(1)+SX(531) 1.243000e+22 0.000 20.063
1385. CO2*(15) + SX(222) ⇔ X(1) + SX(532) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+7.5+10.7+12.3
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(188.317,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 9.88
S298 (cal/mol*K) = -7.29
G298 (kcal/mol) = 12.06
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(222), SX(532); CO2*(15), SX(532); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+SX(222)=X(1)+SX(532) 7.849146e+22 -0.517 45.009
1386. CO2*(15) + SX(222) ⇔ CH2X(63) + SX(103) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+13.7+14.6+15.1
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(55.2261,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 47.4 to 55.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 11.32
S298 (cal/mol*K) = -10.41
G298 (kcal/mol) = 14.43
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 47.4 to 55.2 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(222)=CH2X(63)+SX(103) 3.628000e+20 0.000 13.199
1387. CO2*(15) + SX(222) ⇔ HCOO*(17) + SX(434) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.1+0.9+6.2+8.9
SurfaceArrhenius(A=(7.256e+16,'m^2/(mol*s)'), n=0, Ea=(305.599,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-H] for rate rule [O=C=O;*C-H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 305.4 to 305.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 72.99
S298 (cal/mol*K) = -2.22
G298 (kcal/mol) = 73.66
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-H] for rate rule [O=C=O;*C-H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 305.4 to 305.6 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(222)=HCOO*(17)+SX(434) 7.256000e+20 0.000 73.040
1388. CO2*(15) + SX(222) ⇔ CH2X(63) + SX(104) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.2+6.2+9.7+11.4
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(198.344,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 190.6 to 198.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 45.55
S298 (cal/mol*K) = -9.33
G298 (kcal/mol) = 48.33
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 190.6 to 198.3 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(222)=CH2X(63)+SX(104) 3.628000e+20 0.000 47.405
1389. CO2*(15) + SX(222) ⇔ COOH*(18) + SX(434) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.4+5.2+9.1+11.0
SurfaceArrhenius(A=(7.256e+16,'m^2/(mol*s)'), n=0, Ea=(222.567,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [CO2;*C-H] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 220.8 to 222.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 52.77
S298 (cal/mol*K) = -1.96
G298 (kcal/mol) = 53.36
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [CO2;*C-H] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 220.8 to 222.6 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(222)=COOH*(18)+SX(434) 7.256000e+20 0.000 53.195
1390. X(1) + X(1) + S(541) ⇔ HCO*(16) + SX(222) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -27.52
S298 (cal/mol*K) = -35.66
G298 (kcal/mol) = -16.90
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(541), SX(222); S(541), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(541)=HCO*(16)+SX(222) 1.600e-02 0.000 0.000 STICK
1391. HCO*(16) + SX(222) ⇔ X(1) + SX(542) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.8+2.5+7.3+9.7
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(274.574,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 270.7 to 274.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 64.69
S298 (cal/mol*K) = -4.23
G298 (kcal/mol) = 65.95
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(222), SX(542); HCO*(16), SX(542); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 270.7 to 274.6 kJ/mol to match endothermicity of reaction. HCO*(16)+SX(222)=X(1)+SX(542) 7.620000e+20 0.000 65.625
1392. X(1) + X(1) + S(486) ⇔ HCOO*(17) + SX(222) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(63.8861,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 63.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.84
S298 (cal/mol*K) = -27.75
G298 (kcal/mol) = 26.11
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(486), SX(222); S(486), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 63.9 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(486)=HCOO*(17)+SX(222) 8.000e-03 0.000 15.269 STICK
1393. X(1) + X(1) + S(543) ⇔ COOH*(18) + SX(222) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(7.67384,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 7.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 3.71
S298 (cal/mol*K) = -30.53
G298 (kcal/mol) = 12.81
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(543), SX(222); S(543), COOH*(18); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 7.7 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(543)=COOH*(18)+SX(222) 1.600e-02 0.000 1.834 STICK
1394. COOH*(18) + SX(222) ⇔ X(1) + SX(544) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+11.5+13.3+14.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(103.953,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 96.2 to 104.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.98
S298 (cal/mol*K) = -14.06
G298 (kcal/mol) = 27.17
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(222), SX(544); COOH*(18), SX(544); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 96.2 to 104.0 kJ/mol to match endothermicity of reaction. COOH*(18)+SX(222)=X(1)+SX(544) 7.620000e+20 0.000 24.845
1395. CH2O*(19) + SX(222) ⇔ X(1) + SX(533) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+13.0+14.8+15.7
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(105.633,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 101.4 to 105.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 24.23
S298 (cal/mol*K) = -14.36
G298 (kcal/mol) = 28.51
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(222), SX(533); CH2O*(19), SX(533); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 101.4 to 105.6 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(222)=X(1)+SX(533) 3.061600e+22 0.000 25.247
1396. CH2O*(19) + SX(222) ⇔ X(1) + SX(534) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -2.75
S298 (cal/mol*K) = -20.42
G298 (kcal/mol) = 3.33
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(222), SX(534); CH2O*(19), SX(534); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(19)+SX(222)=X(1)+SX(534) 3.234000e+23 0.000 18.910
1397. CH2O*(19) + SX(222) ⇔ CH2X(63) + SX(129) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.0+13.6+14.5+14.9
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(50.5966,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 44.8 to 50.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 10.70
S298 (cal/mol*K) = -17.34
G298 (kcal/mol) = 15.87
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 44.8 to 50.6 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(222)=CH2X(63)+SX(129) 1.814000e+20 0.000 12.093
1398. CH2O*(19) + SX(222) ⇔ CH3O*(20) + SX(434) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.1+5.2+9.0+10.9
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(217.269,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 215.4 to 217.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 51.49
S298 (cal/mol*K) = -17.49
G298 (kcal/mol) = 56.70
! Template reaction: Surface_Adsorption_Abstraction_vdW ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 215.4 to 217.3 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(222)=CH3O*(20)+SX(434) 3.628000e+20 0.000 51.929
1399. CH2O*(19) + SX(222) ⇔ CH2X(63) + SX(130) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.0+4.1+8.2+10.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(232.36,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 226.7 to 232.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 54.18
S298 (cal/mol*K) = -15.36
G298 (kcal/mol) = 58.76
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 226.7 to 232.4 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(222)=CH2X(63)+SX(130) 1.814000e+20 0.000 55.535
1400. CH2O*(19) + SX(222) ⇔ CH3OX(46) + SX(434) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+11.8+13.4+14.2
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(92.0653,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 89.3 to 92.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.34
S298 (cal/mol*K) = -17.27
G298 (kcal/mol) = 26.49
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 89.3 to 92.1 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(222)=CH3OX(46)+SX(434) 3.628000e+20 0.000 22.004
1401. X(1) + X(1) + S(545) ⇔ CH3O*(20) + SX(222) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(9.26255,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 9.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 3.77
S298 (cal/mol*K) = -35.64
G298 (kcal/mol) = 14.39
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(545), SX(222); S(545), CH3O*(20); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 9.3 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(545)=CH3O*(20)+SX(222) 8.000e-03 0.000 2.214 STICK
1402. X(1) + X(1) + S(546) ⇔ CH3O2*(21) + SX(222) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(40.876,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 40.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 11.78
S298 (cal/mol*K) = -25.93
G298 (kcal/mol) = 19.50
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(546), SX(222); S(546), CH3O2*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 40.9 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(546)=CH3O2*(21)+SX(222) 1.600e-02 0.000 9.770 STICK
1403. CO2X(51) + SX(222) ⇔ X(1) + SX(547) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2+3.8+8.2+10.4
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(250.06,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 242.7 to 250.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 57.99
S298 (cal/mol*K) = 2.91
G298 (kcal/mol) = 57.13
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(222), SX(547); CO2X(51), SX(547); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 242.7 to 250.1 kJ/mol to match endothermicity of reaction. CO2X(51)+SX(222)=X(1)+SX(547) 7.620000e+20 0.000 59.766
1404. CH2X(63) + SX(288) ⇔ COX(60) + SX(222) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -30.24
S298 (cal/mol*K) = 1.99
G298 (kcal/mol) = -30.83
! Template reaction: Surface_Abstraction ! Flux pairs: SX(288), SX(222); CH2X(63), COX(60); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CH2X(63)+SX(288)=COX(60)+SX(222) 1.390000e+21 0.101 4.541
1405. CHOX2(61) + SX(434) ⇔ COX(60) + SX(222) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -63.48
S298 (cal/mol*K) = -5.56
G298 (kcal/mol) = -61.82
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX2(61), SX(222); SX(434), COX(60); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHOX2(61)+SX(434)=COX(60)+SX(222) 1.390000e+21 0.101 4.541
1406. X(1) + SX(548) ⇔ COX(60) + SX(222) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -37.10
S298 (cal/mol*K) = -6.38
G298 (kcal/mol) = -35.20
! Template reaction: Surface_Dissociation ! Flux pairs: SX(548), SX(222); SX(548), COX(60); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(548)=COX(60)+SX(222) 7.359755e+22 -0.106 6.489
1407. CHOX2(61) + SX(222) ⇔ CH2X(63) + SX(318) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -29.61
S298 (cal/mol*K) = -7.45
G298 (kcal/mol) = -27.39
! Template reaction: Surface_Abstraction ! Flux pairs: SX(222), SX(318); CHOX2(61), CH2X(63); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CHOX2(61)+SX(222)=CH2X(63)+SX(318) 1.390000e+21 0.101 4.541
1408. CH2OX2(52) + SX(434) ⇔ CHOX2(61) + SX(222) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -56.94
S298 (cal/mol*K) = -3.48
G298 (kcal/mol) = -55.90
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX2(52), SX(222); SX(434), CHOX2(61); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2OX2(52)+SX(434)=CHOX2(61)+SX(222) 4.282158e+21 0.051 2.271
1409. X(1) + SX(549) ⇔ CHOX2(61) + SX(222) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -26.18
S298 (cal/mol*K) = -3.21
G298 (kcal/mol) = -25.23
! Template reaction: Surface_Dissociation ! Flux pairs: SX(549), SX(222); SX(549), CHOX2(61); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(549)=CHOX2(61)+SX(222) 7.359755e+22 -0.106 6.489
1410. HOCOX(62) + SX(222) ⇔ CH2X(63) + SX(383) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -55.52
S298 (cal/mol*K) = -8.29
G298 (kcal/mol) = -53.05
! Template reaction: Surface_Abstraction ! Flux pairs: SX(222), SX(383); HOCOX(62), CH2X(63); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction HOCOX(62)+SX(222)=CH2X(63)+SX(383) 1.390000e+21 0.101 4.541
1411. SX(53) + SX(434) ⇔ HOCOX(62) + SX(222) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.5+17.0+17.2+17.2
SurfaceArrhenius(A=(2.14108e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -4.11
S298 (cal/mol*K) = 1.65
G298 (kcal/mol) = -4.61
! Template reaction: Surface_Abstraction ! Flux pairs: SX(53), SX(222); SX(434), HOCOX(62); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction SX(53)+SX(434)=HOCOX(62)+SX(222) 2.141079e+21 0.051 2.271
1412. X(1) + SX(550) ⇔ HOCOX(62) + SX(222) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+8.6+11.9+13.6
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(189.752,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 45.35
S298 (cal/mol*K) = 2.20
G298 (kcal/mol) = 44.70
! Template reaction: Surface_Dissociation ! Flux pairs: SX(550), SX(222); SX(550), HOCOX(62); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(550)=HOCOX(62)+SX(222) 7.359755e+22 -0.106 45.352
1413. CH2X(63) + SX(407) ⇔ CH2OX(176) + SX(222) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -7.01
S298 (cal/mol*K) = -5.89
G298 (kcal/mol) = -5.25
! Template reaction: Surface_Abstraction ! Flux pairs: SX(407), SX(222); CH2X(63), CH2OX(176); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CH2X(63)+SX(407)=CH2OX(176)+SX(222) 1.390000e+21 0.101 4.541
1414. CH3OX(46) + SX(434) ⇔ CH2OX(176) + SX(222) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -33.03
S298 (cal/mol*K) = -1.38
G298 (kcal/mol) = -32.62
! Template reaction: Surface_Abstraction ! Flux pairs: CH3OX(46), SX(222); SX(434), CH2OX(176); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH3OX(46)+SX(434)=CH2OX(176)+SX(222) 4.282158e+21 0.051 2.271
1415. X(1) + SX(551) ⇔ CH2OX(176) + SX(222) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -1.40
S298 (cal/mol*K) = -3.81
G298 (kcal/mol) = -0.26
! Template reaction: Surface_Dissociation ! Flux pairs: SX(551), SX(222); SX(551), CH2OX(176); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(551)=CH2OX(176)+SX(222) 7.359755e+22 -0.106 6.489
1416. CH2X(63) + SX(422) ⇔ CHOX(175) + SX(222) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -37.04
S298 (cal/mol*K) = 5.35
G298 (kcal/mol) = -38.64
! Template reaction: Surface_Abstraction ! Flux pairs: SX(422), SX(222); CH2X(63), CHOX(175); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CH2X(63)+SX(422)=CHOX(175)+SX(222) 1.390000e+21 0.101 4.541
1417. CH2OX(176) + SX(434) ⇔ CHOX(175) + SX(222) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -59.93
S298 (cal/mol*K) = -3.13
G298 (kcal/mol) = -59.00
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(176), SX(222); SX(434), CHOX(175); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2OX(176)+SX(434)=CHOX(175)+SX(222) 1.390000e+21 0.101 4.541
1418. X(1) + SX(552) ⇔ CHOX(175) + SX(222) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -64.78
S298 (cal/mol*K) = -6.58
G298 (kcal/mol) = -62.82
! Template reaction: Surface_Dissociation ! Flux pairs: SX(552), SX(222); SX(552), CHOX(175); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(552)=CHOX(175)+SX(222) 7.359755e+22 -0.106 6.489
1419. X(1) + X(1) + S(553) ⇔ CH3OX(46) + SX(222) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -20.46
S298 (cal/mol*K) = -41.67
G298 (kcal/mol) = -8.04
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(553), SX(222); S(553), CH3OX(46); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(553)=CH3OX(46)+SX(222) 1.600e-02 0.000 0.000 STICK
1420. CH2X(63) + SX(434) ⇔ CHX(32) + SX(222) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -56.99
S298 (cal/mol*K) = -1.41
G298 (kcal/mol) = -56.57
! Template reaction: Surface_Abstraction ! Flux pairs: SX(434), SX(222); CH2X(63), CHX(32); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2X(63)+SX(434)=CHX(32)+SX(222) 2.780000e+21 0.101 4.541 DUPLICATE
1421. CH2X(63) + SX(434) ⇔ CHX(32) + SX(222) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -56.99
S298 (cal/mol*K) = -1.41
G298 (kcal/mol) = -56.57
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(63), SX(222); SX(434), CHX(32); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CH2X(63)+SX(434)=CHX(32)+SX(222) 1.390000e+21 0.101 4.541 DUPLICATE
1422. X(1) + SX(554) ⇔ CHX(32) + SX(222) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -17.39
S298 (cal/mol*K) = -4.48
G298 (kcal/mol) = -16.06
! Template reaction: Surface_Dissociation ! Flux pairs: SX(554), SX(222); SX(554), CHX(32); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(554)=CHX(32)+SX(222) 7.359755e+22 -0.106 6.489
1423. CH3X(55) + SX(434) ⇔ CH2X(63) + SX(222) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.0+17.5+17.6+17.7
SurfaceArrhenius(A=(6.42324e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -39.66
S298 (cal/mol*K) = -8.12
G298 (kcal/mol) = -37.24
! Template reaction: Surface_Abstraction ! Flux pairs: CH3X(55), SX(222); SX(434), CH2X(63); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction CH3X(55)+SX(434)=CH2X(63)+SX(222) 6.423238e+21 0.051 2.271
1424. X(1) + SX(555) ⇔ CH2X(63) + SX(222) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 1.40
S298 (cal/mol*K) = -12.18
G298 (kcal/mol) = 5.03
! Template reaction: Surface_Dissociation ! Flux pairs: SX(555), SX(222); SX(555), CH2X(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(555)=CH2X(63)+SX(222) 7.359755e+22 -0.106 6.489
1425. X(1) + X(1) + CCOCO(556) ⇔ CH3X(55) + SX(222) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -0.67
S298 (cal/mol*K) = -33.58
G298 (kcal/mol) = 9.33
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CCOCO(556), SX(222); CCOCO(556), CH3X(55); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CCOCO(556)=CH3X(55)+SX(222) 1.600e-02 0.000 0.000 STICK
1426. X(1) + X(1) + S(557) ⇔ SX(57) + SX(222) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = 1.45
S298 (cal/mol*K) = -39.71
G298 (kcal/mol) = 13.28
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(557), SX(222); S(557), SX(57); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(557)=SX(57)+SX(222) 1.600e-02 0.000 0.000 STICK
1427. X(1) + X(1) + S(558) ⇔ SX(222) + SX(166) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(8.12584,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 8.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 3.81
S298 (cal/mol*K) = -33.31
G298 (kcal/mol) = 13.73
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(558), SX(222); S(558), SX(166); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 8.1 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(558)=SX(222)+SX(166) 1.600e-02 0.000 1.942 STICK
1428. X(1) + X(1) + S(559) ⇔ SX(222) + SX(222) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = 0.15
S298 (cal/mol*K) = -36.94
G298 (kcal/mol) = 11.16
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(559), SX(222); S(559), SX(222); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(559)=SX(222)+SX(222) 1.600e-02 0.000 0.000 STICK
1429. X(1) + CH3O2(64) ⇔ CH3O2X(49) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -41.64
S298 (cal/mol*K) = -32.73
G298 (kcal/mol) = -31.89
! Template reaction: Surface_Adsorption_Single ! Flux pairs: CH3O2(64), CH3O2X(49); X(1), CH3O2X(49); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+CH3O2(64)=CH3O2X(49) 8.500e-01 0.000 0.000 STICK
1430. X(1) + CH3O2X(49) ⇔ H*(10) + SX(177) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+14.4+15.4+16.0
SurfaceArrhenius(A=(3.71e+17,'m^2/(mol*s)'), n=0, Ea=(61.0406,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 48 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 0.0 to 61.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 14.43
S298 (cal/mol*K) = -14.28
G298 (kcal/mol) = 18.68
! Template reaction: Surface_Dissociation ! Flux pairs: CH3O2X(49), SX(177); CH3O2X(49), H*(10); ! From training reaction 48 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 0.0 to 61.0 kJ/mol to match endothermicity of reaction. X(1)+CH3O2X(49)=H*(10)+SX(177) 3.710000e+21 0.000 14.589
1431. CO2(4) + CH3O2X(49) ⇔ SX(560) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.97
S298 (cal/mol*K) = -31.45
G298 (kcal/mol) = 23.35
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(560); CH3O2X(49), SX(560); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CH3O2X(49)=SX(560) 1.000e-01 0.000 17.462 STICK
1432. CO2(4) + CH3O2X(49) ⇔ SX(561) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 12.84
S298 (cal/mol*K) = -30.64
G298 (kcal/mol) = 21.97
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(561); CH3O2X(49), SX(561); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CH3O2X(49)=SX(561) 1.000e-01 0.000 17.462 STICK
1433. CH2O(6) + CH3O2X(49) ⇔ SX(562) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 5.53
S298 (cal/mol*K) = -39.36
G298 (kcal/mol) = 17.25
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(562); CH3O2X(49), SX(562); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH3O2X(49)=SX(562) 5.000e-02 0.000 17.462 STICK
1434. CH2O(6) + CH3O2X(49) ⇔ SX(563) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -18.76
S298 (cal/mol*K) = -40.70
G298 (kcal/mol) = -6.63
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(563); CH3O2X(49), SX(563); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH3O2X(49)=SX(563) 5.000e-02 0.000 17.462 STICK
1435. HCOOH(7) + CH3O2X(49) ⇔ SX(564) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 8.08
S298 (cal/mol*K) = -29.69
G298 (kcal/mol) = 16.93
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(564); CH3O2X(49), SX(564); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3O2X(49)=SX(564) 5.000e-02 0.000 17.462 STICK
1436. HCOOH(7) + CH3O2X(49) ⇔ SX(565) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 3.61
S298 (cal/mol*K) = -31.58
G298 (kcal/mol) = 13.02
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(565); CH3O2X(49), SX(565); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3O2X(49)=SX(565) 5.000e-02 0.000 17.462 STICK
1437. CH3O2X(49) + HCOOCH3(9) ⇔ SX(566) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 8.89
S298 (cal/mol*K) = -31.68
G298 (kcal/mol) = 18.33
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(566); CH3O2X(49), SX(566); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3O2X(49)+HCOOCH3(9)=SX(566) 5.000e-02 0.000 17.462 STICK
1438. CH3O2X(49) + HCOOCH3(9) ⇔ SX(567) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 4.42
S298 (cal/mol*K) = -33.57
G298 (kcal/mol) = 14.42
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(567); CH3O2X(49), SX(567); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3O2X(49)+HCOOCH3(9)=SX(567) 5.000e-02 0.000 17.462 STICK
1440. HO2X(180) + CH2OX(176) ⇔ O*(11) + CH3O2X(49) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -41.91
S298 (cal/mol*K) = 5.00
G298 (kcal/mol) = -43.39
! Template reaction: Surface_Abstraction ! Flux pairs: HO2X(180), CH3O2X(49); CH2OX(176), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction HO2X(180)+CH2OX(176)=O*(11)+CH3O2X(49) 1.390000e+21 0.101 4.541
1441. O*(11) + CH3O2X(49) ⇔ OH*(12) + SX(177) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.0+13.8+15.0+15.7
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(71.5342,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 39 used for O;*-C-H Exact match found for rate rule [O;*-C-H] Euclidian distance = 0 family: Surface_Abstraction Ea raised from 0.0 to 71.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.20
S298 (cal/mol*K) = -9.86
G298 (kcal/mol) = 20.14
! Template reaction: Surface_Abstraction ! Flux pairs: CH3O2X(49), OH*(12); O*(11), SX(177); ! From training reaction 39 used for O;*-C-H ! Exact match found for rate rule [O;*-C-H] ! Euclidian distance = 0 ! family: Surface_Abstraction ! Ea raised from 0.0 to 71.5 kJ/mol to match endothermicity of reaction. O*(11)+CH3O2X(49)=OH*(12)+SX(177) 3.298000e+21 0.000 17.097
1442. X(1) + SX(146) ⇔ O*(11) + CH3O2X(49) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.2+14.6+15.4+15.8
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(45.3481,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -1.82
S298 (cal/mol*K) = -6.54
G298 (kcal/mol) = 0.13
! Template reaction: Surface_Dissociation ! Flux pairs: SX(146), CH3O2X(49); SX(146), O*(11); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(146)=O*(11)+CH3O2X(49) 8.733000e+20 0.000 10.838
1443. X(1) + X(1) + CH4O3(568) ⇔ OH*(12) + CH3O2X(49) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.024, n=0, Ea=(53.4291,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 1.5 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 53.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.76
S298 (cal/mol*K) = -32.61
G298 (kcal/mol) = 23.48
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH4O3(568), CH3O2X(49); CH4O3(568), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 1.5 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 53.4 kJ/mol to match endothermicity of reaction. X(1)+X(1)+CH4O3(568)=OH*(12)+CH3O2X(49) 2.400e-02 0.000 12.770 STICK
1444. HCO*(16) + SX(177) ⇔ CO*(14) + CH3O2X(49) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.5+17.0+17.2+17.2
SurfaceArrhenius(A=(2.14108e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -34.51
S298 (cal/mol*K) = 7.73
G298 (kcal/mol) = -36.81
! Template reaction: Surface_Abstraction ! Flux pairs: HCO*(16), CH3O2X(49); SX(177), CO*(14); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HCO*(16)+SX(177)=CO*(14)+CH3O2X(49) 2.141079e+21 0.051 2.271
1445. X(1) + SX(569) ⇔ CO*(14) + CH3O2X(49) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -28.34
S298 (cal/mol*K) = -3.40
G298 (kcal/mol) = -27.33
! Template reaction: Surface_Dissociation ! Flux pairs: SX(569), CH3O2X(49); SX(569), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(569)=CO*(14)+CH3O2X(49) 7.359755e+22 -0.106 6.489
1446. CO*(14) + CH3O2X(49) ⇔ X(1) + SX(570) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.0-7.2+1.1+5.2
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(474.193,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 472.3 to 474.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 112.89
S298 (cal/mol*K) = -20.85
G298 (kcal/mol) = 119.10
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2X(49), SX(570); CO*(14), SX(570); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 472.3 to 474.2 kJ/mol to match endothermicity of reaction. CO*(14)+CH3O2X(49)=X(1)+SX(570) 3.799000e+21 0.000 113.335
1447. CO2*(15) + CH3O2X(49) ⇔ X(1) + SX(560) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.3+13.7+15.2+15.9
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(83.9422,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 7.50
S298 (cal/mol*K) = -8.92
G298 (kcal/mol) = 10.16
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2X(49), SX(560); CO2*(15), SX(560); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3O2X(49)=X(1)+SX(560) 1.243000e+22 0.000 20.063
1448. CO2*(15) + CH3O2X(49) ⇔ X(1) + SX(561) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+7.5+10.7+12.3
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(188.317,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 6.37
S298 (cal/mol*K) = -8.11
G298 (kcal/mol) = 8.78
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2X(49), SX(561); CO2*(15), SX(561); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3O2X(49)=X(1)+SX(561) 7.849146e+22 -0.517 45.009
1449. CO2*(15) + CH3O2X(49) ⇔ CHO3X(93) + CH2OX(176) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.6+14.7+15.4+15.8
SurfaceArrhenius(A=(7.256e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 2.62
S298 (cal/mol*K) = -17.15
G298 (kcal/mol) = 7.73
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH3O2X(49)=CHO3X(93)+CH2OX(176) 7.256000e+20 0.000 9.685
1450. CO2*(15) + CH3O2X(49) ⇔ HCOO*(17) + SX(177) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.3+7.1+10.3+11.8
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(180.418,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-H] for rate rule [O=C=O;*C-H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 180.3 to 180.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 43.10
S298 (cal/mol*K) = -16.59
G298 (kcal/mol) = 48.04
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-H] for rate rule [O=C=O;*C-H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 180.3 to 180.4 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3O2X(49)=HCOO*(17)+SX(177) 3.628000e+20 0.000 43.121
1451. CO2*(15) + CH3O2X(49) ⇔ CHO3X(94) + CH2OX(176) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.6+3.1+7.7+10.0
SurfaceArrhenius(A=(7.256e+16,'m^2/(mol*s)'), n=0, Ea=(263.003,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 259.7 to 263.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 62.07
S298 (cal/mol*K) = -15.15
G298 (kcal/mol) = 66.58
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 259.7 to 263.0 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3O2X(49)=CHO3X(94)+CH2OX(176) 7.256000e+20 0.000 62.859
1452. CO2*(15) + CH3O2X(49) ⇔ COOH*(18) + SX(177) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+11.5+13.2+14.0
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(97.3863,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [CO2;*C-H] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 95.7 to 97.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.88
S298 (cal/mol*K) = -16.33
G298 (kcal/mol) = 27.74
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [CO2;*C-H] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 95.7 to 97.4 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3O2X(49)=COOH*(18)+SX(177) 3.628000e+20 0.000 23.276
1453. X(1) + X(1) + S(571) ⇔ HCO*(16) + CH3O2X(49) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -17.84
S298 (cal/mol*K) = -31.59
G298 (kcal/mol) = -8.42
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(571), CH3O2X(49); S(571), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(571)=HCO*(16)+CH3O2X(49) 1.600e-02 0.000 0.000 STICK
1454. HCO*(16) + CH3O2X(49) ⇔ X(1) + SX(572) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.0+3.4+7.9+10.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(257.498,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 256.0 to 257.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 61.17
S298 (cal/mol*K) = -5.05
G298 (kcal/mol) = 62.68
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2X(49), SX(572); HCO*(16), SX(572); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 256.0 to 257.5 kJ/mol to match endothermicity of reaction. HCO*(16)+CH3O2X(49)=X(1)+SX(572) 7.620000e+20 0.000 61.543
1455. X(1) + X(1) + S(137) ⇔ HCOO*(17) + CH3O2X(49) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(80.962,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 81.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.35
S298 (cal/mol*K) = -26.93
G298 (kcal/mol) = 29.38
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(137), CH3O2X(49); S(137), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 81.0 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(137)=HCOO*(17)+CH3O2X(49) 8.000e-03 0.000 19.350 STICK
1456. X(1) + X(1) + S(573) ⇔ COOH*(18) + CH3O2X(49) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(49.6769,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 49.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.40
S298 (cal/mol*K) = -26.45
G298 (kcal/mol) = 21.28
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(573), CH3O2X(49); S(573), COOH*(18); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 49.7 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(573)=COOH*(18)+CH3O2X(49) 1.600e-02 0.000 11.873 STICK
1457. COOH*(18) + CH3O2X(49) ⇔ X(1) + SX(574) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+12.3+13.8+14.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(87.8017,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 19.47
S298 (cal/mol*K) = -14.87
G298 (kcal/mol) = 23.90
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2X(49), SX(574); COOH*(18), SX(574); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta COOH*(18)+CH3O2X(49)=X(1)+SX(574) 7.620000e+20 0.000 20.985
1458. CH2O*(19) + CH3O2X(49) ⇔ X(1) + SX(562) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.3+14.4+15.8+16.4
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(78.0498,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 75.4 to 78.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.01
S298 (cal/mol*K) = -19.90
G298 (kcal/mol) = 23.94
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2X(49), SX(562); CH2O*(19), SX(562); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 75.4 to 78.0 kJ/mol to match endothermicity of reaction. CH2O*(19)+CH3O2X(49)=X(1)+SX(562) 3.061600e+22 0.000 18.654
1459. CH2O*(19) + CH3O2X(49) ⇔ X(1) + SX(563) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -6.27
S298 (cal/mol*K) = -21.23
G298 (kcal/mol) = 0.06
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2X(49), SX(563); CH2O*(19), SX(563); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(19)+CH3O2X(49)=X(1)+SX(563) 3.234000e+23 0.000 18.910
1461. CH2O*(19) + CH3O2X(49) ⇔ SX(177) + CH3O*(20) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+11.4+13.1+13.9
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(92.0888,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 90.4 to 92.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.60
S298 (cal/mol*K) = -31.86
G298 (kcal/mol) = 31.09
! Template reaction: Surface_Adsorption_Abstraction_vdW ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 90.4 to 92.1 kJ/mol to match endothermicity of reaction. CH2O*(19)+CH3O2X(49)=SX(177)+CH3O*(20) 1.814000e+20 0.000 22.010
1462. CH2O*(19) + CH3O2X(49) ⇔ CH2OX(176) + CH3O2X(48) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.4+5.1+8.9+10.8
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(219.97,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 215.3 to 220.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 51.46
S298 (cal/mol*K) = -23.33
G298 (kcal/mol) = 58.41
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 215.3 to 220.0 kJ/mol to match endothermicity of reaction. CH2O*(19)+CH3O2X(49)=CH2OX(176)+CH3O2X(48) 3.628000e+20 0.000 52.574
1463. CH2O*(19) + CH3O2X(49) ⇔ SX(177) + CH3OX(46) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -8.56
S298 (cal/mol*K) = -31.64
G298 (kcal/mol) = 0.87
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+CH3O2X(49)=SX(177)+CH3OX(46) 1.814000e+20 0.000 9.685
1464. X(1) + X(1) + S(575) ⇔ CH3O*(20) + CH3O2X(49) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(26.3384,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 26.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 7.29
S298 (cal/mol*K) = -34.83
G298 (kcal/mol) = 17.66
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(575), CH3O2X(49); S(575), CH3O*(20); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 26.3 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(575)=CH3O*(20)+CH3O2X(49) 8.000e-03 0.000 6.295 STICK
1465. X(1) + X(1) + S(576) ⇔ CH3O2*(21) + CH3O2X(49) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(57.9518,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 58.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 15.29
S298 (cal/mol*K) = -26.49
G298 (kcal/mol) = 23.19
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(576), CH3O2X(49); S(576), CH3O2*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 58.0 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(576)=CH3O2*(21)+CH3O2X(49) 8.000e-03 0.000 13.851 STICK
1466. CO2X(51) + CH3O2X(49) ⇔ X(1) + SX(577) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.5+4.7+8.8+10.8
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(232.985,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 227.9 to 233.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 54.48
S298 (cal/mol*K) = 2.09
G298 (kcal/mol) = 53.85
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2X(49), SX(577); CO2X(51), SX(577); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 227.9 to 233.0 kJ/mol to match endothermicity of reaction. CO2X(51)+CH3O2X(49)=X(1)+SX(577) 7.620000e+20 0.000 55.685
1467. CHOX2(61) + SX(177) ⇔ COX(60) + CH3O2X(49) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -33.58
S298 (cal/mol*K) = 8.81
G298 (kcal/mol) = -36.21
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX2(61), CH3O2X(49); SX(177), COX(60); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHOX2(61)+SX(177)=COX(60)+CH3O2X(49) 1.390000e+21 0.101 4.541
1468. X(1) + SX(578) ⇔ COX(60) + CH3O2X(49) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -27.42
S298 (cal/mol*K) = -2.31
G298 (kcal/mol) = -26.73
! Template reaction: Surface_Dissociation ! Flux pairs: SX(578), CH3O2X(49); SX(578), COX(60); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(578)=COX(60)+CH3O2X(49) 7.359755e+22 -0.106 6.489
1469. CH2OX2(52) + SX(177) ⇔ CHOX2(61) + CH3O2X(49) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -27.04
S298 (cal/mol*K) = 10.89
G298 (kcal/mol) = -30.29
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX2(52), CH3O2X(49); SX(177), CHOX2(61); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2OX2(52)+SX(177)=CHOX2(61)+CH3O2X(49) 4.282158e+21 0.051 2.271
1470. X(1) + SX(579) ⇔ CHOX2(61) + CH3O2X(49) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -16.50
S298 (cal/mol*K) = 0.87
G298 (kcal/mol) = -16.75
! Template reaction: Surface_Dissociation ! Flux pairs: SX(579), CH3O2X(49); SX(579), CHOX2(61); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(579)=CHOX2(61)+CH3O2X(49) 7.359755e+22 -0.106 6.489
1471. HOCOX(62) + CH3O2X(49) ⇔ CH2OX(176) + SX(369) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -64.23
S298 (cal/mol*K) = -16.41
G298 (kcal/mol) = -59.34
! Template reaction: Surface_Abstraction ! Flux pairs: CH3O2X(49), SX(369); HOCOX(62), CH2OX(176); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction HOCOX(62)+CH3O2X(49)=CH2OX(176)+SX(369) 2.780000e+21 0.101 4.541
1472. HOCOX(62) + CH3O2X(49) ⇔ SX(177) + SX(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.5+17.0+17.2+17.2
SurfaceArrhenius(A=(2.14108e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -25.78
S298 (cal/mol*K) = -16.02
G298 (kcal/mol) = -21.01
! Template reaction: Surface_Abstraction ! Flux pairs: CH3O2X(49), SX(53); HOCOX(62), SX(177); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HOCOX(62)+CH3O2X(49)=SX(177)+SX(53) 2.141079e+21 0.051 2.271
1473. X(1) + SX(580) ⇔ HOCOX(62) + CH3O2X(49) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.5+6.5+10.5+12.5
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(230.283,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 55.04
S298 (cal/mol*K) = 6.28
G298 (kcal/mol) = 53.17
! Template reaction: Surface_Dissociation ! Flux pairs: SX(580), CH3O2X(49); SX(580), HOCOX(62); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(580)=HOCOX(62)+CH3O2X(49) 7.359755e+22 -0.106 55.039
1474. SX(177) + CH3OX(46) ⇔ CH2OX(176) + CH3O2X(49) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -3.13
S298 (cal/mol*K) = 12.99
G298 (kcal/mol) = -7.00
! Template reaction: Surface_Abstraction ! Flux pairs: CH3OX(46), CH3O2X(49); SX(177), CH2OX(176); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction SX(177)+CH3OX(46)=CH2OX(176)+CH3O2X(49) 4.282158e+21 0.051 2.271
1475. X(1) + SX(581) ⇔ CH2OX(176) + CH3O2X(49) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 4.82
S298 (cal/mol*K) = 1.72
G298 (kcal/mol) = 4.31
! Template reaction: Surface_Dissociation ! Flux pairs: SX(581), CH3O2X(49); SX(581), CH2OX(176); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(581)=CH2OX(176)+CH3O2X(49) 7.359755e+22 -0.106 6.489
1476. CH2OX(176) + SX(177) ⇔ CHOX(175) + CH3O2X(49) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -30.03
S298 (cal/mol*K) = 11.24
G298 (kcal/mol) = -33.38
! Template reaction: Surface_Abstraction ! Flux pairs: SX(177), CH3O2X(49); CH2OX(176), CHOX(175); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2OX(176)+SX(177)=CHOX(175)+CH3O2X(49) 1.390000e+21 0.101 4.541 DUPLICATE
1477. CH2OX(176) + SX(177) ⇔ CHOX(175) + CH3O2X(49) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -30.03
S298 (cal/mol*K) = 11.24
G298 (kcal/mol) = -33.38
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(176), CH3O2X(49); SX(177), CHOX(175); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2OX(176)+SX(177)=CHOX(175)+CH3O2X(49) 2.780000e+21 0.101 4.541 DUPLICATE
1478. X(1) + SX(582) ⇔ CHOX(175) + CH3O2X(49) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -58.56
S298 (cal/mol*K) = -1.04
G298 (kcal/mol) = -58.25
! Template reaction: Surface_Dissociation ! Flux pairs: SX(582), CH3O2X(49); SX(582), CHOX(175); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(582)=CHOX(175)+CH3O2X(49) 7.359755e+22 -0.106 6.489
1479. X(1) + X(1) + S(583) ⇔ CH3OX(46) + CH3O2X(49) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -14.23
S298 (cal/mol*K) = -36.13
G298 (kcal/mol) = -3.47
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(583), CH3O2X(49); S(583), CH3OX(46); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(583)=CH3OX(46)+CH3O2X(49) 1.600e-02 0.000 0.000 STICK
1480. CH2X(63) + SX(177) ⇔ CHX(32) + CH3O2X(49) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -27.10
S298 (cal/mol*K) = 12.96
G298 (kcal/mol) = -30.96
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(63), CH3O2X(49); SX(177), CHX(32); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2X(63)+SX(177)=CHX(32)+CH3O2X(49) 2.780000e+21 0.101 4.541
1481. X(1) + SX(584) ⇔ CHX(32) + CH3O2X(49) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -11.17
S298 (cal/mol*K) = 1.06
G298 (kcal/mol) = -11.49
! Template reaction: Surface_Dissociation ! Flux pairs: SX(584), CH3O2X(49); SX(584), CHX(32); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(584)=CHX(32)+CH3O2X(49) 7.359755e+22 -0.106 6.489
1482. SX(177) + CH3X(55) ⇔ CH2X(63) + CH3O2X(49) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.0+17.5+17.6+17.7
SurfaceArrhenius(A=(6.42324e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -9.76
S298 (cal/mol*K) = 6.25
G298 (kcal/mol) = -11.63
! Template reaction: Surface_Abstraction ! Flux pairs: CH3X(55), CH3O2X(49); SX(177), CH2X(63); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction SX(177)+CH3X(55)=CH2X(63)+CH3O2X(49) 6.423238e+21 0.051 2.271
1483. X(1) + SX(585) ⇔ CH2X(63) + CH3O2X(49) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.2+16.9+17.4+17.7
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(31.8943,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 7.62
S298 (cal/mol*K) = -6.64
G298 (kcal/mol) = 9.60
! Template reaction: Surface_Dissociation ! Flux pairs: SX(585), CH3O2X(49); SX(585), CH2X(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(585)=CH2X(63)+CH3O2X(49) 7.359755e+22 -0.106 7.623
1484. X(1) + X(1) + S(586) ⇔ CH3X(55) + CH3O2X(49) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(19.6282,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 19.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 5.55
S298 (cal/mol*K) = -28.05
G298 (kcal/mol) = 13.91
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(586), CH3O2X(49); S(586), CH3X(55); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 19.6 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(586)=CH3X(55)+CH3O2X(49) 1.600e-02 0.000 4.691 STICK
1485. X(1) + X(1) + S(587) ⇔ CH3O2X(49) + SX(57) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(24.3263,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 24.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 7.67
S298 (cal/mol*K) = -34.17
G298 (kcal/mol) = 17.86
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(587), CH3O2X(49); S(587), SX(57); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 24.3 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(587)=CH3O2X(49)+SX(57) 1.600e-02 0.000 5.814 STICK
1486. X(1) + X(1) + S(588) ⇔ CH3O2X(49) + SX(166) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(35.7089,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 35.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 10.03
S298 (cal/mol*K) = -27.77
G298 (kcal/mol) = 18.31
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(588), CH3O2X(49); S(588), SX(166); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 35.7 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(588)=CH3O2X(49)+SX(166) 1.600e-02 0.000 8.535 STICK
1487. X(1) + X(1) + S(589) ⇔ CH3O2X(49) + SX(222) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(17.7243,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 17.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 6.37
S298 (cal/mol*K) = -32.78
G298 (kcal/mol) = 16.14
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(589), CH3O2X(49); S(589), SX(222); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 17.7 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(589)=CH3O2X(49)+SX(222) 1.600e-02 0.000 4.236 STICK
1488. X(1) + X(1) + S(590) ⇔ CH3O2X(49) + CH3O2X(49) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(45.3074,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 45.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 12.59
S298 (cal/mol*K) = -25.86
G298 (kcal/mol) = 20.30
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(590), CH3O2X(49); S(590), CH3O2X(49); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 45.3 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(590)=CH3O2X(49)+CH3O2X(49) 1.600e-02 0.000 10.829 STICK
1489. OH(26) + CH2OH(40) ⇔ CH4O2(178) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.7e+07,'m^3/(mol*s)'), n=4.95181e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -97.56
S298 (cal/mol*K) = -38.80
G298 (kcal/mol) = -86.00
! Template reaction: R_Recombination ! Flux pairs: CH2OH(40), CH4O2(178); OH(26), CH4O2(178); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R] ! Euclidian distance = 0 ! family: R_Recombination OH(26)+CH2OH(40)=CH4O2(178) 7.700000e+13 0.000 0.000
1490. H(23) + HOCH2O(47) ⇔ CH4O2(178) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.4+7.5
Arrhenius(A=(2.80515e+06,'m^3/(mol*s)'), n=0.314888, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -104.09
S298 (cal/mol*K) = -28.56
G298 (kcal/mol) = -95.58
! Template reaction: R_Recombination ! Flux pairs: HOCH2O(47), CH4O2(178); H(23), CH4O2(178); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(23)+HOCH2O(47)=CH4O2(178) 2.805150e+12 0.315 0.000
1491. H(23) + CH3O2(64) ⇔ CH4O2(178) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.9+7.9
Arrhenius(A=(7.88213e+06,'m^3/(mol*s)'), n=0.314663, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.379272271586, var=0.88677526262, Tref=1000.0, N=15, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O Total Standard Deviation in ln(k): 2.84077927867 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -97.61
S298 (cal/mol*K) = -31.03
G298 (kcal/mol) = -88.36
! Template reaction: R_Recombination ! Flux pairs: CH3O2(64), CH4O2(178); H(23), CH4O2(178); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O ! Total Standard Deviation in ln(k): 2.84077927867 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O] ! Euclidian distance = 0 ! family: R_Recombination H(23)+CH3O2(64)=CH4O2(178) 7.882130e+12 0.315 0.000
1492. X(1) + CH4O2(178) ⇔ SX(591) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=1e-12, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW""")
H298 (kcal/mol) = -2.40
S298 (cal/mol*K) = -6.92
G298 (kcal/mol) = -0.34
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: X(1), SX(591); CH4O2(178), SX(591); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW X(1)+CH4O2(178)=SX(591) 1.000e-12 0.000 0.000 STICK
1493. CO(3) + CH4O2(178) ⇔ C2H4O3(85) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.9-7.2-2.6-0.2
Arrhenius(A=(0.254,'cm^3/(mol*s)'), n=3.7, Ea=(223.258,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 7 used for CO;CsO_H Exact match found for rate rule [CO;CsO_H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = -11.82
S298 (cal/mol*K) = -35.74
G298 (kcal/mol) = -1.17
! Template reaction: 1,2_Insertion_CO ! Flux pairs: CH4O2(178), C2H4O3(85); CO(3), C2H4O3(85); ! From training reaction 7 used for CO;CsO_H ! Exact match found for rate rule [CO;CsO_H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_Insertion_CO CO(3)+CH4O2(178)=C2H4O3(85) 2.540000e-01 3.700 53.360
1494. CO(3) + CH4O2(178) ⇔ S(571) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.2-11.6-5.2-2.0
Arrhenius(A=(1.532e+06,'cm^3/(mol*s)'), n=2.07, Ea=(343.925,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO;C_sec] for rate rule [CO;C/H2/O2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = -5.61
S298 (cal/mol*K) = -27.93
G298 (kcal/mol) = 2.71
! Template reaction: 1,2_Insertion_CO ! Flux pairs: CH4O2(178), S(571); CO(3), S(571); ! Estimated using template [CO;C_sec] for rate rule [CO;C/H2/O2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_Insertion_CO CO(3)+CH4O2(178)=S(571) 1.532000e+06 2.070 82.200
1495. HCO(33) + HOCH2O(47) ⇔ CO(3) + CH4O2(178) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 4 used for O_rad/NonDeC;HCO Exact match found for rate rule [O_rad/NonDeC;HCO] Euclidian distance = 0 family: CO_Disproportionation""")
H298 (kcal/mol) = -88.31
S298 (cal/mol*K) = -6.15
G298 (kcal/mol) = -86.48
! Template reaction: CO_Disproportionation ! Flux pairs: HOCH2O(47), CH4O2(178); HCO(33), CO(3); ! From training reaction 4 used for O_rad/NonDeC;HCO ! Exact match found for rate rule [O_rad/NonDeC;HCO] ! Euclidian distance = 0 ! family: CO_Disproportionation HCO(33)+HOCH2O(47)=CO(3)+CH4O2(178) 9.030000e+13 0.000 0.000
1496. HCO(33) + CH3O2(64) ⇔ CO(3) + CH4O2(178) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.1+8.1+8.1
Arrhenius(A=(1.2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;HCO] for rate rule [C_rad/H/O2;HCO] Euclidian distance = 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -81.84
S298 (cal/mol*K) = -8.62
G298 (kcal/mol) = -79.27
! Template reaction: CO_Disproportionation ! Estimated using template [C_sec_rad;HCO] for rate rule [C_rad/H/O2;HCO] ! Euclidian distance = 2.0 ! family: CO_Disproportionation HCO(33)+CH3O2(64)=CO(3)+CH4O2(178) 1.200000e+14 0.000 0.000
1497. CO2(4) + CH4O2(178) ⇔ S(137) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.3-10.8-4.8-1.8
Arrhenius(A=(0.424,'m^3/(mol*s)'), n=2.13, Ea=(322.168,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;C_sec] for rate rule [CO2_Od;C/H2/O2] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 11.21
S298 (cal/mol*K) = -26.00
G298 (kcal/mol) = 18.96
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CH4O2(178), S(137); CO2(4), S(137); ! Estimated using template [CO2;C_sec] for rate rule [CO2_Od;C/H2/O2] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,3_Insertion_CO2 CO2(4)+CH4O2(178)=S(137) 4.240000e+05 2.130 77.000
1498. CO2(4) + CH4O2(178) ⇔ S(573) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.3-10.8-4.8-1.8
Arrhenius(A=(424000,'cm^3/(mol*s)'), n=2.13, Ea=(322.168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2_Cdd;C_sec] for rate rule [CO2_Cdd;C/H2/O2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = -1.05
S298 (cal/mol*K) = -26.22
G298 (kcal/mol) = 6.76
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CH4O2(178), S(573); CO2(4), S(573); ! Estimated using template [CO2_Cdd;C_sec] for rate rule [CO2_Cdd;C/H2/O2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,3_Insertion_CO2 CO2(4)+CH4O2(178)=S(573) 4.240000e+05 2.130 77.000
1499. HOCO(36) + CH3O2(64) ⇔ CO2(4) + CH4O2(178) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;O_Rrad] for rate rule [C_rad/H/O2;O_COrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -95.63
S298 (cal/mol*K) = -12.79
G298 (kcal/mol) = -91.82
! Template reaction: Disproportionation ! Flux pairs: CH3O2(64), CH4O2(178); HOCO(36), CO2(4); ! Estimated using template [C_sec_rad;O_Rrad] for rate rule [C_rad/H/O2;O_COrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation HOCO(36)+CH3O2(64)=CO2(4)+CH4O2(178) 2.350000e+12 0.000 0.000
1500. HOCO(36) + HOCH2O(47) ⇔ CO2(4) + CH4O2(178) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;O_Rrad] for rate rule [O_rad/NonDeC;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -102.10
S298 (cal/mol*K) = -10.32
G298 (kcal/mol) = -99.03
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;O_Rrad] for rate rule [O_rad/NonDeC;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(36)+HOCH2O(47)=CO2(4)+CH4O2(178) 2.410000e+13 0.000 0.000
1501. CHO2(35) + CH3O2(64) ⇔ CO2(4) + CH4O2(178) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.3+5.4+5.5
Arrhenius(A=(10131,'m^3/(mol*s)'), n=0.489877, Ea=(3.81558,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;XH_s_Rrad] for rate rule [C_rad/H/O2;COpri_Orad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -109.07
S298 (cal/mol*K) = -13.69
G298 (kcal/mol) = -104.99
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;XH_s_Rrad] for rate rule [C_rad/H/O2;COpri_Orad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CHO2(35)+CH3O2(64)=CO2(4)+CH4O2(178) 1.013099e+10 0.490 0.912
1502. CHO2(35) + HOCH2O(47) ⇔ CO2(4) + CH4O2(178) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -115.54
S298 (cal/mol*K) = -11.22
G298 (kcal/mol) = -112.20
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(35)+HOCH2O(47)=CO2(4)+CH4O2(178) 2.410000e+13 0.000 0.000
1503. CH2OH(40) + CH3O2(64) ⇔ CH2O(6) + CH4O2(178) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/O2;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -67.97
S298 (cal/mol*K) = -9.56
G298 (kcal/mol) = -65.12
! Template reaction: Disproportionation ! Flux pairs: CH3O2(64), CH4O2(178); CH2OH(40), CH2O(6); ! Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/O2;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2OH(40)+CH3O2(64)=CH2O(6)+CH4O2(178) 2.350000e+12 0.000 0.000
1504. CH2OH(40) + HOCH2O(47) ⇔ CH2O(6) + CH4O2(178) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -74.44
S298 (cal/mol*K) = -7.09
G298 (kcal/mol) = -72.33
! Template reaction: Disproportionation ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2OH(40)+HOCH2O(47)=CH2O(6)+CH4O2(178) 2.410000e+13 0.000 0.000
1505. CH3O(39) + CH3O2(64) ⇔ CH2O(6) + CH4O2(178) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+5.8+5.8
Arrhenius(A=(6.12832e+06,'m^3/(mol*s)'), n=-0.311111, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;Cmethyl_Rrad] for rate rule [C_rad/H/O2;Cmethyl_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -76.67
S298 (cal/mol*K) = -5.85
G298 (kcal/mol) = -74.92
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;Cmethyl_Rrad] for rate rule [C_rad/H/O2;Cmethyl_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(39)+CH3O2(64)=CH2O(6)+CH4O2(178) 6.128317e+12 -0.311 0.000
1506. CH3O(39) + HOCH2O(47) ⇔ CH2O(6) + CH4O2(178) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -83.14
S298 (cal/mol*K) = -3.38
G298 (kcal/mol) = -82.14
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(39)+HOCH2O(47)=CH2O(6)+CH4O2(178) 7.230000e+13 0.000 0.000
1507. CH3O2(64) + CH3O2(64) ⇔ HCOOH(7) + CH4O2(178) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.7e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/O2;O_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -88.93
S298 (cal/mol*K) = -11.01
G298 (kcal/mol) = -85.64
! Template reaction: Disproportionation ! Flux pairs: CH3O2(64), CH4O2(178); CH3O2(64), HCOOH(7); ! Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/O2;O_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O2(64)+CH3O2(64)=HCOOH(7)+CH4O2(178) 4.700000e+12 0.000 0.000
1508. HOCH2O(47) + CH3O2(64) ⇔ HCOOH(7) + CH4O2(178) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -95.40
S298 (cal/mol*K) = -8.54
G298 (kcal/mol) = -92.86
! Template reaction: Disproportionation ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCH2O(47)+CH3O2(64)=HCOOH(7)+CH4O2(178) 4.820000e+13 0.000 0.000 DUPLICATE
1509. HOCH2O(47) + CH3O2(64) ⇔ HCOOH(7) + CH4O2(178) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.4+5.5+5.7
Arrhenius(A=(252.958,'m^3/(mol*s)'), n=1, Ea=(0.9937,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;C/H2/Nd_Rrad] for rate rule [C_rad/H/O2;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -95.40
S298 (cal/mol*K) = -8.54
G298 (kcal/mol) = -92.86
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;C/H2/Nd_Rrad] for rate rule [C_rad/H/O2;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCH2O(47)+CH3O2(64)=HCOOH(7)+CH4O2(178) 2.529580e+08 1.000 0.237 DUPLICATE
1510. HOCH2O(47) + HOCH2O(47) ⇔ HCOOH(7) + CH4O2(178) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -101.88
S298 (cal/mol*K) = -6.07
G298 (kcal/mol) = -100.07
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCH2O(47)+HOCH2O(47)=HCOOH(7)+CH4O2(178) 4.820000e+13 0.000 0.000
1511. CH3O2(64) + C2H5O2(65) ⇔ CH4O2(178) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/O2;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -87.29
S298 (cal/mol*K) = -8.21
G298 (kcal/mol) = -84.85
! Template reaction: Disproportionation ! Flux pairs: CH3O2(64), CH4O2(178); C2H5O2(65), HCOOCH3(9); ! Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/O2;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH3O2(64)+C2H5O2(65)=CH4O2(178)+HCOOCH3(9) 2.350000e+12 0.000 0.000
1512. HOCH2O(47) + C2H5O2(65) ⇔ CH4O2(178) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -93.77
S298 (cal/mol*K) = -5.74
G298 (kcal/mol) = -92.06
! Template reaction: Disproportionation ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation HOCH2O(47)+C2H5O2(65)=CH4O2(178)+HCOOCH3(9) 2.410000e+13 0.000 0.000
1513. CH3O2(64) + C2H5O2(66) ⇔ CH4O2(178) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.4+5.5+5.7
Arrhenius(A=(252.958,'m^3/(mol*s)'), n=1, Ea=(0.9937,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;C/H2/Nd_Rrad] for rate rule [C_rad/H/O2;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -95.94
S298 (cal/mol*K) = -8.76
G298 (kcal/mol) = -93.33
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;C/H2/Nd_Rrad] for rate rule [C_rad/H/O2;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O2(64)+C2H5O2(66)=CH4O2(178)+HCOOCH3(9) 2.529580e+08 1.000 0.237
1514. HOCH2O(47) + C2H5O2(66) ⇔ CH4O2(178) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.42
S298 (cal/mol*K) = -6.29
G298 (kcal/mol) = -100.54
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCH2O(47)+C2H5O2(66)=CH4O2(178)+HCOOCH3(9) 4.820000e+13 0.000 0.000
1522. CO2*(15) + CH4X(472) ⇔ H*(10) + SX(202) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.7+7.1+9.8+11.2
SurfaceArrhenius(A=(4.55785e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 8.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 21.39
S298 (cal/mol*K) = -31.22
G298 (kcal/mol) = 30.70
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 8.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH4X(472)=H*(10)+SX(202) 4.557854e+14 1.299 34.069
1524. CO2*(15) + CH4X(472) ⇔ H*(10) + SX(58) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.7+7.1+9.8+11.2
SurfaceArrhenius(A=(4.55785e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 8.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 21.88
S298 (cal/mol*K) = -27.30
G298 (kcal/mol) = 30.02
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 8.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH4X(472)=H*(10)+SX(58) 4.557854e+14 1.299 34.069
1526. CH2O*(19) + CH4X(472) ⇔ H*(10) + SX(219) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+6.8+9.5+10.9
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 28.87
S298 (cal/mol*K) = -43.06
G298 (kcal/mol) = 41.70
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH4X(472)=H*(10)+SX(219) 2.278927e+14 1.299 34.069
1528. CH2O*(19) + CH4X(472) ⇔ H*(10) + SX(220) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+6.8+9.5+10.9
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 8.64
S298 (cal/mol*K) = -43.08
G298 (kcal/mol) = 21.48
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH4X(472)=H*(10)+SX(220) 2.278927e+14 1.299 34.069
1530. COX(60) + CH4X(472) ⇔ H*(10) + SX(285) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.7+8.0+11.0+12.5
SurfaceArrhenius(A=(4.14787e+13,'m^2/(mol*s)'), n=0.936633, Ea=(161.451,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW Ea raised from 157.8 to 161.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 37.73
S298 (cal/mol*K) = -19.99
G298 (kcal/mol) = 43.68
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW ! Ea raised from 157.8 to 161.5 kJ/mol to match endothermicity of reaction. COX(60)+CH4X(472)=H*(10)+SX(285) 4.147872e+17 0.937 38.588
1532. CHOX2(61) + CH4X(472) ⇔ H*(10) + SX(316) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+10.1+12.4+13.5
SurfaceArrhenius(A=(4.14787e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 26.38
S298 (cal/mol*K) = -22.80
G298 (kcal/mol) = 33.18
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CHOX2(61)+CH4X(472)=H*(10)+SX(316) 4.147872e+17 0.937 29.088
1534. HOCOX(62) + CH4X(472) ⇔ H*(10) + SX(380) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+10.1+12.4+13.5
SurfaceArrhenius(A=(4.14787e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -45.77
S298 (cal/mol*K) = -28.55
G298 (kcal/mol) = -37.26
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW HOCOX(62)+CH4X(472)=H*(10)+SX(380) 4.147872e+17 0.937 29.088
1536. CH2OX(176) + CH4X(472) ⇔ H*(10) + SX(405) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+10.1+12.4+13.5
SurfaceArrhenius(A=(4.14787e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 6.50
S298 (cal/mol*K) = -23.66
G298 (kcal/mol) = 13.55
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CH2OX(176)+CH4X(472)=H*(10)+SX(405) 4.147872e+17 0.937 29.088
1538. CHOX(175) + CH4X(472) ⇔ H*(10) + SX(419) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.4+1.2+6.4+9.1
SurfaceArrhenius(A=(4.14787e+13,'m^2/(mol*s)'), n=0.936633, Ea=(292.052,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 69.80
S298 (cal/mol*K) = -21.29
G298 (kcal/mol) = 76.14
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CHOX(175)+CH4X(472)=H*(10)+SX(419) 4.147872e+17 0.937 69.802
1540. CHX(32) + CH4X(472) ⇔ H*(10) + C2H4X(440) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+10.1+12.4+13.5
SurfaceArrhenius(A=(4.14787e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#CH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 10.56
S298 (cal/mol*K) = -26.62
G298 (kcal/mol) = 18.49
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#CH] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CHX(32)+CH4X(472)=H*(10)+C2H4X(440) 4.147872e+17 0.937 29.088
1542. CH2X(63) + CH4X(472) ⇔ H*(10) + C2H5X(451) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+10.1+12.4+13.5
SurfaceArrhenius(A=(4.14787e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -4.73
S298 (cal/mol*K) = -21.73
G298 (kcal/mol) = 1.74
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CH2X(63)+CH4X(472)=H*(10)+C2H5X(451) 4.147872e+17 0.937 29.088
1543. CH2OX2(52) ⇔ SX(332) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.9+1.2+4.9+6.8
SurfaceArrhenius(A=(2.22578e+12,'s^-1'), n=0, Ea=(213.374,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Migration""")
H298 (kcal/mol) = 51.00
S298 (cal/mol*K) = 13.40
G298 (kcal/mol) = 47.00
! Template reaction: Surface_Migration ! Flux pairs: CH2OX2(52), SX(332); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Migration CH2OX2(52)=SX(332) 2.225779e+12 0.000 50.998
1544. X(1) + CH2OX2(52) ⇔ O*(11) + CH2X2(592) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.9+4.0+8.3+10.5
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(247.478,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 59.15
S298 (cal/mol*K) = 5.05
G298 (kcal/mol) = 57.65
! Template reaction: Surface_Dissociation ! Flux pairs: CH2OX2(52), O*(11); CH2OX2(52), CH2X2(592); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CH2OX2(52)=O*(11)+CH2X2(592) 8.733000e+20 0.000 59.149
1545. X(1) + CH2OX2(52) ⇔ O(T)X(227) + CH2X(63) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.1+5.2+9.9+12.3
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(274.768,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 65.67
S298 (cal/mol*K) = -2.85
G298 (kcal/mol) = 66.52
! Template reaction: Surface_Dissociation ! Flux pairs: CH2OX2(52), CH2X(63); CH2OX2(52), O(T)X(227); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CH2OX2(52)=O(T)X(227)+CH2X(63) 1.460000e+24 -0.213 65.671
1546. CO2(4) + CH2OX2(52) ⇔ SX(232) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(373.422,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 89.25
S298 (cal/mol*K) = -25.88
G298 (kcal/mol) = 96.96
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(232); CH2OX2(52), SX(232); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CH2OX2(52)=SX(232) 1.000e-01 0.000 89.250 STICK
1547. CO2(4) + CH2OX2(52) ⇔ SX(234) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(231.898,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 231.6 to 231.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 55.35
S298 (cal/mol*K) = -29.19
G298 (kcal/mol) = 64.05
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(234); CH2OX2(52), SX(234); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 231.6 to 231.9 kJ/mol to match endothermicity of reaction. CO2(4)+CH2OX2(52)=SX(234) 1.000e-01 0.000 55.425 STICK
1548. CO2(4) + CH2OX2(52) ⇔ SX(233) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(268.227,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 266.4 to 268.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 63.67
S298 (cal/mol*K) = -22.03
G298 (kcal/mol) = 70.23
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(233); CH2OX2(52), SX(233); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 266.4 to 268.2 kJ/mol to match endothermicity of reaction. CO2(4)+CH2OX2(52)=SX(233) 1.000e-01 0.000 64.108 STICK
1549. CO2(4) + CH2OX2(52) ⇔ SX(235) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(406.493,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 405.7 to 406.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 96.96
S298 (cal/mol*K) = -22.34
G298 (kcal/mol) = 103.62
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(235); CH2OX2(52), SX(235); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 405.7 to 406.5 kJ/mol to match endothermicity of reaction. CO2(4)+CH2OX2(52)=SX(235) 1.000e-01 0.000 97.154 STICK
1550. CH2O(6) + CH2OX2(52) ⇔ SX(593) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(245.6,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 58.70
S298 (cal/mol*K) = -26.69
G298 (kcal/mol) = 66.65
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(593); CH2OX2(52), SX(593); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH2OX2(52)=SX(593) 5.000e-02 0.000 58.700 STICK
1551. CH2O(6) + CH2OX2(52) ⇔ SX(594) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(135.391,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 134.2 to 135.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 32.07
S298 (cal/mol*K) = -32.09
G298 (kcal/mol) = 41.63
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(594); CH2OX2(52), SX(594); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 134.2 to 135.4 kJ/mol to match endothermicity of reaction. CH2O(6)+CH2OX2(52)=SX(594) 5.000e-02 0.000 32.359 STICK DUPLICATE
1552. CH2O(6) + CH2OX2(52) ⇔ SX(594) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(135.391,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 134.2 to 135.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 32.07
S298 (cal/mol*K) = -32.09
G298 (kcal/mol) = 41.63
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(594); CH2OX2(52), SX(594); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 134.2 to 135.4 kJ/mol to match endothermicity of reaction. CH2O(6)+CH2OX2(52)=SX(594) 5.000e-02 0.000 32.359 STICK DUPLICATE
1553. CH2O(6) + CH2OX2(52) ⇔ SX(595) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(372.956,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 371.5 to 373.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 88.80
S298 (cal/mol*K) = -26.56
G298 (kcal/mol) = 96.71
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(595); CH2OX2(52), SX(595); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 371.5 to 373.0 kJ/mol to match endothermicity of reaction. CH2O(6)+CH2OX2(52)=SX(595) 5.000e-02 0.000 89.139 STICK
1554. CH2OX2(52) + HCOOH(7) ⇔ SX(333) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(316.159,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 75.56
S298 (cal/mol*K) = -22.36
G298 (kcal/mol) = 82.23
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(333); CH2OX2(52), SX(333); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(52)+HCOOH(7)=SX(333) 5.000e-02 0.000 75.564 STICK
1555. CH2OX2(52) + HCOOH(7) ⇔ SX(335) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(216.058,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 51.64
S298 (cal/mol*K) = -24.42
G298 (kcal/mol) = 58.92
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(335); CH2OX2(52), SX(335); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(52)+HCOOH(7)=SX(335) 5.000e-02 0.000 51.639 STICK
1556. CH2OX2(52) + HCOOH(7) ⇔ SX(334) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(227.763,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 54.44
S298 (cal/mol*K) = -22.98
G298 (kcal/mol) = 61.28
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(334); CH2OX2(52), SX(334); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(52)+HCOOH(7)=SX(334) 5.000e-02 0.000 54.437 STICK
1557. CH2OX2(52) + HCOOH(7) ⇔ SX(336) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(438.03,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 104.69
S298 (cal/mol*K) = -22.16
G298 (kcal/mol) = 111.30
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(336); CH2OX2(52), SX(336); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(52)+HCOOH(7)=SX(336) 5.000e-02 0.000 104.692 STICK
1558. CH2OX2(52) + HCOOCH3(9) ⇔ SX(596) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(319.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 76.37
S298 (cal/mol*K) = -24.35
G298 (kcal/mol) = 83.63
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(596); CH2OX2(52), SX(596); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(52)+HCOOCH3(9)=SX(596) 5.000e-02 0.000 76.374 STICK
1559. CH2OX2(52) + HCOOCH3(9) ⇔ SX(597) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(219.449,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 52.45
S298 (cal/mol*K) = -26.40
G298 (kcal/mol) = 60.32
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(597); CH2OX2(52), SX(597); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(52)+HCOOCH3(9)=SX(597) 5.000e-02 0.000 52.449 STICK
1560. CH2OX2(52) + HCOOCH3(9) ⇔ SX(598) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(231.153,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 55.25
S298 (cal/mol*K) = -24.97
G298 (kcal/mol) = 62.69
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(598); CH2OX2(52), SX(598); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(52)+HCOOCH3(9)=SX(598) 5.000e-02 0.000 55.247 STICK
1561. CH2OX2(52) + HCOOCH3(9) ⇔ SX(599) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(441.421,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 105.50
S298 (cal/mol*K) = -24.15
G298 (kcal/mol) = 112.70
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(599); CH2OX2(52), SX(599); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(52)+HCOOCH3(9)=SX(599) 5.000e-02 0.000 105.502 STICK
1562. O2X2(179) + CH2X(63) ⇔ O*(11) + CH2OX2(52) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -47.44
S298 (cal/mol*K) = 2.18
G298 (kcal/mol) = -48.09
! Template reaction: Surface_Abstraction ! Flux pairs: O2X2(179), CH2OX2(52); CH2X(63), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2X2(179)+CH2X(63)=O*(11)+CH2OX2(52) 2.780000e+21 0.101 4.541
1563. X(1) + SX(259) ⇔ O*(11) + CH2OX2(52) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.5+14.9+15.7+16.1
SurfaceArrhenius(A=(1.7466e+17,'m^2/(mol*s)'), n=0, Ea=(45.3481,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -55.21
S298 (cal/mol*K) = -14.30
G298 (kcal/mol) = -50.95
! Template reaction: Surface_Dissociation ! Flux pairs: SX(259), CH2OX2(52); SX(259), O*(11); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+SX(259)=O*(11)+CH2OX2(52) 1.746600e+21 0.000 10.838
1564. X(1) + SX(261) ⇔ O*(11) + CH2OX2(52) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+12.0+13.8+14.7
SurfaceArrhenius(A=(2.55105e+17,'m^2/(mol*s)'), n=0, Ea=(103.722,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -84.96
S298 (cal/mol*K) = -14.23
G298 (kcal/mol) = -80.72
! Template reaction: Surface_Dissociation ! Flux pairs: SX(261), CH2OX2(52); SX(261), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(261)=O*(11)+CH2OX2(52) 2.551045e+21 0.000 24.790
1565. O*(11) + SX(448) ⇔ CO*(14) + CH2OX2(52) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -40.19
S298 (cal/mol*K) = 1.91
G298 (kcal/mol) = -40.75
! Template reaction: Surface_Abstraction ! Flux pairs: SX(448), CH2OX2(52); O*(11), CO*(14); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(448)=CO*(14)+CH2OX2(52) 3.298000e+21 0.000 0.000
1566. X(1) + SX(258) ⇔ CO*(14) + CH2OX2(52) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -86.98
S298 (cal/mol*K) = -12.19
G298 (kcal/mol) = -83.35
! Template reaction: Surface_Dissociation ! Flux pairs: SX(258), CH2OX2(52); SX(258), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(258)=CO*(14)+CH2OX2(52) 7.359755e+22 -0.106 6.489
1567. X(1) + SX(260) ⇔ CO*(14) + CH2OX2(52) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -74.64
S298 (cal/mol*K) = -7.84
G298 (kcal/mol) = -72.30
! Template reaction: Surface_Dissociation ! Flux pairs: SX(260), CH2OX2(52); SX(260), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(260)=CO*(14)+CH2OX2(52) 1.460000e+24 -0.213 12.978
1568. CO*(14) + CH2OX2(52) ⇔ X(1) + SX(267) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -50.8-16.6-5.2+0.5
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(654.652,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 156.47
S298 (cal/mol*K) = -30.24
G298 (kcal/mol) = 165.48
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(52), SX(267); CO*(14), SX(267); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+CH2OX2(52)=X(1)+SX(267) 3.799000e+21 0.000 156.466
1569. CO*(14) + CH2OX2(52) ⇔ X(1) + SX(268) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.2-4.8+2.6+6.4
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(428.806,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 102.49
S298 (cal/mol*K) = 19.40
G298 (kcal/mol) = 96.70
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(52), SX(268); CO*(14), SX(268); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+CH2OX2(52)=X(1)+SX(268) 3.799000e+21 0.000 102.487
1570. CO2*(15) + CH2OX2(52) ⇔ X(1) + SX(232) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.1-0.0+6.0+9.0
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(346.541,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 346.4 to 346.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 82.78
S298 (cal/mol*K) = -3.35
G298 (kcal/mol) = 83.78
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(52), SX(232); CO2*(15), SX(232); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 346.4 to 346.5 kJ/mol to match endothermicity of reaction. CO2*(15)+CH2OX2(52)=X(1)+SX(232) 1.243000e+22 0.000 82.825
1571. CO2*(15) + CH2OX2(52) ⇔ X(1) + SX(234) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.1+7.6+11.2+13.0
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(205.456,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 204.5 to 205.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 48.88
S298 (cal/mol*K) = -6.66
G298 (kcal/mol) = 50.86
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(52), SX(234); CO2*(15), SX(234); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 204.5 to 205.5 kJ/mol to match endothermicity of reaction. CO2*(15)+CH2OX2(52)=X(1)+SX(234) 2.325841e+22 0.000 49.105
1572. CO2*(15) + CH2OX2(52) ⇔ X(1) + SX(233) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.8+4.7+8.8+10.9
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(241.785,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 239.3 to 241.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 57.20
S298 (cal/mol*K) = 0.50
G298 (kcal/mol) = 57.05
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(52), SX(233); CO2*(15), SX(233); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 239.3 to 241.8 kJ/mol to match endothermicity of reaction. CO2*(15)+CH2OX2(52)=X(1)+SX(233) 7.849146e+22 -0.517 57.788
1573. CO2*(15) + CH2OX2(52) ⇔ X(1) + SX(235) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.2-2.5+4.0+7.3
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(380.051,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 378.6 to 380.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 90.49
S298 (cal/mol*K) = 0.19
G298 (kcal/mol) = 90.44
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(52), SX(235); CO2*(15), SX(235); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 378.6 to 380.1 kJ/mol to match endothermicity of reaction. CO2*(15)+CH2OX2(52)=X(1)+SX(235) 7.849146e+22 -0.517 90.834
1574. CO2*(15) + CH2OX2(52) ⇔ O*(11) + SX(453) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.3+4.6+8.6+10.6
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(228.095,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 226.8 to 228.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 54.21
S298 (cal/mol*K) = 2.65
G298 (kcal/mol) = 53.42
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 226.8 to 228.1 kJ/mol to match endothermicity of reaction. CO2*(15)+CH2OX2(52)=O*(11)+SX(453) 3.628000e+20 0.000 54.516
1575. CO2*(15) + CH2OX2(52) ⇔ CO3X2(244) + CH2X(63) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.3-1.4+4.6+7.6
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(343.423,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 343.3 to 343.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 82.05
S298 (cal/mol*K) = -5.35
G298 (kcal/mol) = 83.65
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 343.3 to 343.4 kJ/mol to match endothermicity of reaction. CO2*(15)+CH2OX2(52)=CO3X2(244)+CH2X(63) 3.628000e+20 0.000 82.080
1577. CO2*(15) + CH2OX2(52) ⇔ O*(11) + SX(260) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.2+3.2+7.6+9.9
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(256.26,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 61.25
S298 (cal/mol*K) = -8.15
G298 (kcal/mol) = 63.68
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH2OX2(52)=O*(11)+SX(260) 3.628000e+20 0.000 61.248
1578. CO2*(15) + CH2OX2(52) ⇔ CO3X2(245) + CH2X(63) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.0-8.7-0.3+3.9
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(483.668,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 483.1 to 483.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 115.47
S298 (cal/mol*K) = -1.66
G298 (kcal/mol) = 115.97
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 483.1 to 483.7 kJ/mol to match endothermicity of reaction. CO2*(15)+CH2OX2(52)=CO3X2(245)+CH2X(63) 3.628000e+20 0.000 115.600
1580. HCO*(16) + CH2OX2(52) ⇔ X(1) + SX(297) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.1-7.6+0.6+4.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(468.618,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 112.00
S298 (cal/mol*K) = 3.56
G298 (kcal/mol) = 110.94
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(52), SX(297); HCO*(16), SX(297); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+CH2OX2(52)=X(1)+SX(297) 7.620000e+20 0.000 112.002
1581. HCO*(16) + CH2OX2(52) ⇔ X(1) + SX(298) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -42.7-12.9-3.0+2.0
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(570.112,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 136.26
S298 (cal/mol*K) = 0.17
G298 (kcal/mol) = 136.21
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(52), SX(298); HCO*(16), SX(298); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+CH2OX2(52)=X(1)+SX(298) 7.620000e+20 0.000 136.260
1582. COOH*(18) + CH2OX2(52) ⇔ X(1) + SX(363) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.0+1.4+6.6+9.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(295.475,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 294.1 to 295.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 70.29
S298 (cal/mol*K) = -6.27
G298 (kcal/mol) = 72.16
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(52), SX(363); COOH*(18), SX(363); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 294.1 to 295.5 kJ/mol to match endothermicity of reaction. COOH*(18)+CH2OX2(52)=X(1)+SX(363) 7.620000e+20 0.000 70.620
1583. COOH*(18) + CH2OX2(52) ⇔ X(1) + SX(364) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.8-9.5-0.7+3.7
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(504.376,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 120.55
S298 (cal/mol*K) = -5.45
G298 (kcal/mol) = 122.17
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(52), SX(364); COOH*(18), SX(364); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta COOH*(18)+CH2OX2(52)=X(1)+SX(364) 7.620000e+20 0.000 120.549
1584. CH2O*(19) + CH2OX2(52) ⇔ X(1) + SX(593) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.6+2.9+8.1+10.7
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(297.851,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 71.19
S298 (cal/mol*K) = -7.23
G298 (kcal/mol) = 73.34
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(52), SX(593); CH2O*(19), SX(593); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(19)+CH2OX2(52)=X(1)+SX(593) 3.061600e+22 0.000 71.188
1585. CH2O*(19) + CH2OX2(52) ⇔ X(1) + SX(594) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+8.6+11.8+13.5
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(186.432,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 44.56
S298 (cal/mol*K) = -12.63
G298 (kcal/mol) = 48.32
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(52), SX(594); CH2O*(19), SX(594); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW CH2O*(19)+CH2OX2(52)=X(1)+SX(594) 2.176000e+22 0.000 44.558 DUPLICATE
1586. CH2O*(19) + CH2OX2(52) ⇔ X(1) + SX(594) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.0+9.8+13.0+14.6
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(186.432,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 44.56
S298 (cal/mol*K) = -12.63
G298 (kcal/mol) = 48.32
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(52), SX(594); CH2O*(19), SX(594); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(19)+CH2OX2(52)=X(1)+SX(594) 3.234000e+23 0.000 44.558 DUPLICATE
1587. CH2O*(19) + CH2OX2(52) ⇔ X(1) + SX(595) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.8-2.6+4.8+8.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(423.781,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 101.29
S298 (cal/mol*K) = -7.09
G298 (kcal/mol) = 103.40
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(52), SX(595); CH2O*(19), SX(595); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(19)+CH2OX2(52)=X(1)+SX(595) 3.234000e+23 0.000 101.286
1588. CH2O*(19) + CH2OX2(52) ⇔ O*(11) + SX(600) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.6+4.8+8.6+10.5
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(219.151,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 52.38
S298 (cal/mol*K) = -4.41
G298 (kcal/mol) = 53.69
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+CH2OX2(52)=O*(11)+SX(600) 1.814000e+20 0.000 52.378
1589. CH2O*(19) + CH2OX2(52) ⇔ CH2X(63) + SX(259) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.2+3.0+7.4+9.6
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(253.452,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 60.58
S298 (cal/mol*K) = -10.39
G298 (kcal/mol) = 63.67
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+CH2OX2(52)=CH2X(63)+SX(259) 1.814000e+20 0.000 60.576
1591. CH2O*(19) + CH2OX2(52) ⇔ O*(11) + SX(601) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+5.9+9.4+11.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(197.841,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 47.29
S298 (cal/mol*K) = -15.70
G298 (kcal/mol) = 51.96
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+CH2OX2(52)=O*(11)+SX(601) 1.814000e+20 0.000 47.285
1592. CH2O*(19) + CH2OX2(52) ⇔ CH2X(63) + SX(261) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.2-3.5+3.1+6.4
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(377.927,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 90.33
S298 (cal/mol*K) = -10.46
G298 (kcal/mol) = 93.44
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+CH2OX2(52)=CH2X(63)+SX(261) 1.814000e+20 0.000 90.327
1594. CO2X(51) + CH2OX2(52) ⇔ X(1) + SX(602) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -78.6-30.8-14.9-7.0
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(913.722,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 218.38
S298 (cal/mol*K) = 13.07
G298 (kcal/mol) = 214.49
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(52), SX(602); CO2X(51), SX(602); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO2X(51)+CH2OX2(52)=X(1)+SX(602) 7.620000e+20 0.000 218.385
1595. CO2X(51) + CH2OX2(52) ⇔ X(1) + SX(603) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -100.5-41.8-22.3-12.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(1123.99,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 268.64
S298 (cal/mol*K) = 13.89
G298 (kcal/mol) = 264.50
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(52), SX(603); CO2X(51), SX(603); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO2X(51)+CH2OX2(52)=X(1)+SX(603) 7.620000e+20 0.000 268.640
1596. O*(11) + SX(455) ⇔ COX(60) + CH2OX2(52) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -202.53
S298 (cal/mol*K) = -16.61
G298 (kcal/mol) = -197.58
! Template reaction: Surface_Abstraction ! Flux pairs: SX(455), CH2OX2(52); O*(11), COX(60); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(455)=COX(60)+CH2OX2(52) 3.298000e+21 0.000 0.000
1597. CO2X3(228) + CH2X(63) ⇔ COX(60) + CH2OX2(52) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -193.19
S298 (cal/mol*K) = -7.34
G298 (kcal/mol) = -191.01
! Template reaction: Surface_Abstraction ! Flux pairs: CO2X3(228), CH2OX2(52); CH2X(63), COX(60); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CO2X3(228)+CH2X(63)=COX(60)+CH2OX2(52) 2.780000e+21 0.101 4.541
1598. X(1) + SX(604) ⇔ COX(60) + CH2OX2(52) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -189.49
S298 (cal/mol*K) = -18.60
G298 (kcal/mol) = -183.95
! Template reaction: Surface_Dissociation ! Flux pairs: SX(604), CH2OX2(52); SX(604), COX(60); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(604)=COX(60)+CH2OX2(52) 7.359755e+22 -0.106 6.489
1599. X(1) + SX(605) ⇔ COX(60) + CH2OX2(52) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -186.92
S298 (cal/mol*K) = -12.31
G298 (kcal/mol) = -183.26
! Template reaction: Surface_Dissociation ! Flux pairs: SX(605), CH2OX2(52); SX(605), COX(60); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(605)=COX(60)+CH2OX2(52) 1.460000e+24 -0.213 12.978
1600. O*(11) + SX(457) ⇔ CHOX2(61) + CH2OX2(52) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -122.87
S298 (cal/mol*K) = -12.77
G298 (kcal/mol) = -119.07
! Template reaction: Surface_Abstraction ! Flux pairs: SX(457), CH2OX2(52); O*(11), CHOX2(61); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(457)=CHOX2(61)+CH2OX2(52) 3.298000e+21 0.000 0.000
1601. SX(303) + CH2X(63) ⇔ CHOX2(61) + CH2OX2(52) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -115.75
S298 (cal/mol*K) = -6.18
G298 (kcal/mol) = -113.91
! Template reaction: Surface_Abstraction ! Flux pairs: SX(303), CH2OX2(52); CH2X(63), CHOX2(61); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction SX(303)+CH2X(63)=CHOX2(61)+CH2OX2(52) 2.780000e+21 0.101 4.541
1602. X(1) + SX(606) ⇔ CHOX2(61) + CH2OX2(52) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -148.52
S298 (cal/mol*K) = -19.19
G298 (kcal/mol) = -142.80
! Template reaction: Surface_Dissociation ! Flux pairs: SX(606), CH2OX2(52); SX(606), CHOX2(61); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(606)=CHOX2(61)+CH2OX2(52) 7.359755e+22 -0.106 6.489
1603. X(1) + SX(607) ⇔ CHOX2(61) + CH2OX2(52) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -109.48
S298 (cal/mol*K) = -11.15
G298 (kcal/mol) = -106.16
! Template reaction: Surface_Dissociation ! Flux pairs: SX(607), CH2OX2(52); SX(607), CHOX2(61); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(607)=CHOX2(61)+CH2OX2(52) 1.460000e+24 -0.213 12.978
1604. O*(11) + SX(461) ⇔ HOCOX(62) + CH2OX2(52) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -110.04
S298 (cal/mol*K) = -17.19
G298 (kcal/mol) = -104.92
! Template reaction: Surface_Abstraction ! Flux pairs: SX(461), CH2OX2(52); O*(11), HOCOX(62); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(461)=HOCOX(62)+CH2OX2(52) 3.298000e+21 0.000 0.000
1605. SX(367) + CH2X(63) ⇔ HOCOX(62) + CH2OX2(52) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -102.30
S298 (cal/mol*K) = -11.70
G298 (kcal/mol) = -98.82
! Template reaction: Surface_Abstraction ! Flux pairs: SX(367), CH2OX2(52); CH2X(63), HOCOX(62); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction SX(367)+CH2X(63)=HOCOX(62)+CH2OX2(52) 2.780000e+21 0.101 4.541
1606. X(1) + SX(608) ⇔ HOCOX(62) + CH2OX2(52) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -98.46
S298 (cal/mol*K) = -18.77
G298 (kcal/mol) = -92.87
! Template reaction: Surface_Dissociation ! Flux pairs: SX(608), CH2OX2(52); SX(608), HOCOX(62); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(608)=HOCOX(62)+CH2OX2(52) 7.359755e+22 -0.106 6.489
1607. X(1) + SX(609) ⇔ HOCOX(62) + CH2OX2(52) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -98.60
S298 (cal/mol*K) = -17.21
G298 (kcal/mol) = -93.47
! Template reaction: Surface_Dissociation ! Flux pairs: SX(609), CH2OX2(52); SX(609), HOCOX(62); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(609)=HOCOX(62)+CH2OX2(52) 1.460000e+24 -0.213 12.978
1608. O*(11) + SX(458) ⇔ CH2OX(176) + CH2OX2(52) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -5.22
S298 (cal/mol*K) = 2.26
G298 (kcal/mol) = -5.89
! Template reaction: Surface_Abstraction ! Flux pairs: SX(458), CH2OX2(52); O*(11), CH2OX(176); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(458)=CH2OX(176)+CH2OX2(52) 3.298000e+21 0.000 0.000
1609. X(1) + SX(352) ⇔ CH2OX(176) + CH2OX2(52) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -48.35
S298 (cal/mol*K) = -12.32
G298 (kcal/mol) = -44.68
! Template reaction: Surface_Dissociation ! Flux pairs: SX(352), CH2OX2(52); SX(352), CH2OX(176); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(352)=CH2OX(176)+CH2OX2(52) 7.359755e+22 -0.106 6.489
1610. X(1) + SX(353) ⇔ CH2OX(176) + CH2OX2(52) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -47.64
S298 (cal/mol*K) = -9.44
G298 (kcal/mol) = -44.83
! Template reaction: Surface_Dissociation ! Flux pairs: SX(353), CH2OX2(52); SX(353), CH2OX(176); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(353)=CH2OX(176)+CH2OX2(52) 1.460000e+24 -0.213 12.978
1611. O*(11) + SX(460) ⇔ CHOX(175) + CH2OX2(52) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -72.08
S298 (cal/mol*K) = -3.75
G298 (kcal/mol) = -70.96
! Template reaction: Surface_Abstraction ! Flux pairs: SX(460), CH2OX2(52); O*(11), CHOX(175); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(460)=CHOX(175)+CH2OX2(52) 3.298000e+21 0.000 0.000
1612. X(1) + SX(378) ⇔ CHOX(175) + CH2OX2(52) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -111.73
S298 (cal/mol*K) = -15.09
G298 (kcal/mol) = -107.24
! Template reaction: Surface_Dissociation ! Flux pairs: SX(378), CH2OX2(52); SX(378), CHOX(175); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(378)=CHOX(175)+CH2OX2(52) 7.359755e+22 -0.106 6.489
1613. X(1) + SX(379) ⇔ CHOX(175) + CH2OX2(52) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -80.65
S298 (cal/mol*K) = -6.57
G298 (kcal/mol) = -78.69
! Template reaction: Surface_Dissociation ! Flux pairs: SX(379), CH2OX2(52); SX(379), CHOX(175); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(379)=CHOX(175)+CH2OX2(52) 1.460000e+24 -0.213 12.978
1614. O*(11) + SX(456) ⇔ CHX(32) + CH2OX2(52) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -8.22
S298 (cal/mol*K) = 4.22
G298 (kcal/mol) = -9.47
! Template reaction: Surface_Abstraction ! Flux pairs: SX(456), CH2OX2(52); O*(11), CHX(32); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(456)=CHX(32)+CH2OX2(52) 3.298000e+21 0.000 0.000
1617. X(1) + SX(314) ⇔ CHX(32) + CH2OX2(52) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -65.81
S298 (cal/mol*K) = -12.58
G298 (kcal/mol) = -62.06
! Template reaction: Surface_Dissociation ! Flux pairs: SX(314), CH2OX2(52); SX(314), CHX(32); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(314)=CHX(32)+CH2OX2(52) 7.359755e+22 -0.106 6.489
1618. X(1) + SX(315) ⇔ CHX(32) + CH2OX2(52) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -100.76
S298 (cal/mol*K) = -12.94
G298 (kcal/mol) = -96.90
! Template reaction: Surface_Dissociation ! Flux pairs: SX(315), CH2OX2(52); SX(315), CHX(32); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(315)=CHX(32)+CH2OX2(52) 1.460000e+24 -0.213 12.978
1619. CH2X(63) + CH2OX2(52) ⇔ O*(11) + SX(462) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -7.71
S298 (cal/mol*K) = -2.68
G298 (kcal/mol) = -6.91
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX2(52), SX(462); CH2X(63), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2X(63)+CH2OX2(52)=O*(11)+SX(462) 1.390000e+21 0.101 4.541
1620. X(1) + SX(600) ⇔ CH2X(63) + CH2OX2(52) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -47.01
S298 (cal/mol*K) = -20.28
G298 (kcal/mol) = -40.97
! Template reaction: Surface_Dissociation ! Flux pairs: SX(600), CH2OX2(52); SX(600), CH2X(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(600)=CH2X(63)+CH2OX2(52) 7.359755e+22 -0.106 6.489
1621. X(1) + SX(601) ⇔ CH2X(63) + CH2OX2(52) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.2+17.0+17.9+18.3
SurfaceArrhenius(A=(2.92e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -41.92
S298 (cal/mol*K) = -8.99
G298 (kcal/mol) = -39.24
! Template reaction: Surface_Dissociation ! Flux pairs: SX(601), CH2OX2(52); SX(601), CH2X(63); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+SX(601)=CH2X(63)+CH2OX2(52) 2.920000e+24 -0.213 12.978
1622. H2O(5) + C2H4O(610) ⇔ OCCO(437) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.8-7.6-2.9-0.5
Arrhenius(A=(454,'cm^3/(mol*s)'), n=2.74, Ea=(238.07,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 8 used for Cd/H/Nd_Cd/H2;H_OH Exact match found for rate rule [Cd/H/Nd_Cd/H2;H_OH] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -7.71
S298 (cal/mol*K) = -30.74
G298 (kcal/mol) = 1.45
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: C2H4O(610), OCCO(437); H2O(5), OCCO(437); ! From training reaction 8 used for Cd/H/Nd_Cd/H2;H_OH ! Exact match found for rate rule [Cd/H/Nd_Cd/H2;H_OH] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(5)+C2H4O(610)=OCCO(437) 4.540000e+02 2.740 56.900
1623. OH(26) + C2H5O(611) ⇔ OCCO(437) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.7e+07,'m^3/(mol*s)'), n=4.95181e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -98.28
S298 (cal/mol*K) = -36.85
G298 (kcal/mol) = -87.30
! Template reaction: R_Recombination ! Flux pairs: C2H5O(611), OCCO(437); OH(26), OCCO(437); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R] ! Euclidian distance = 0 ! family: R_Recombination OH(26)+C2H5O(611)=OCCO(437) 7.700000e+13 0.000 0.000
1624. H(23) + S(612) ⇔ OCCO(437) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.4+7.5
Arrhenius(A=(2.80515e+06,'m^3/(mol*s)'), n=0.314888, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -108.20
S298 (cal/mol*K) = -22.34
G298 (kcal/mol) = -101.55
! Template reaction: R_Recombination ! Flux pairs: S(612), OCCO(437); H(23), OCCO(437); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(23)+S(612)=OCCO(437) 2.805150e+12 0.315 0.000
1625. CH2OH(40) + CH2OH(40) ⇔ OCCO(437) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.8+7.0+7.0
Arrhenius(A=(52184.5,'m^3/(mol*s)'), n=0.705194, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0346096610536, var=0.973963688559, Tref=1000.0, N=10, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R Total Standard Deviation in ln(k): 2.06542394964 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -87.68
S298 (cal/mol*K) = -39.84
G298 (kcal/mol) = -75.81
! Template reaction: R_Recombination ! Flux pairs: CH2OH(40), OCCO(437); CH2OH(40), OCCO(437); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R ! Total Standard Deviation in ln(k): 2.06542394964 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R] ! Euclidian distance = 0 ! family: R_Recombination CH2OH(40)+CH2OH(40)=OCCO(437) 5.218450e+10 0.705 0.000
1626. H(23) + S(613) ⇔ OCCO(437) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.1+8.1+8.1
Arrhenius(A=(7.82867e+07,'m^3/(mol*s)'), n=0.0631113, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0175378549852, var=0.221368827459, Tref=1000.0, N=8, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN Total Standard Deviation in ln(k): 0.987289785558 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -97.47
S298 (cal/mol*K) = -26.05
G298 (kcal/mol) = -89.70
! Template reaction: R_Recombination ! Flux pairs: S(613), OCCO(437); H(23), OCCO(437); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN ! Total Standard Deviation in ln(k): 0.987289785558 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN] ! Euclidian distance = 0 ! family: R_Recombination H(23)+S(613)=OCCO(437) 7.828670e+13 0.063 0.000
1627. X(1) + X(1) + OCCO(437) ⇔ OH*(12) + SX(452) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.032, n=0, Ea=(41.8095,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 41.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 10.53
S298 (cal/mol*K) = -31.06
G298 (kcal/mol) = 19.78
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: OCCO(437), OH*(12); OCCO(437), SX(452); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 41.8 kJ/mol to match endothermicity of reaction. X(1)+X(1)+OCCO(437)=OH*(12)+SX(452) 3.200e-02 0.000 9.993 STICK
1628. X(1) + X(1) + OCCO(437) ⇔ H*(10) + SX(221) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.032, n=0, Ea=(119.699,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 119.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 29.11
S298 (cal/mol*K) = -44.66
G298 (kcal/mol) = 42.42
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: OCCO(437), SX(221); OCCO(437), H*(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 119.7 kJ/mol to match endothermicity of reaction. X(1)+X(1)+OCCO(437)=H*(10)+SX(221) 3.200e-02 0.000 28.609 STICK
1629. X(1) + X(1) + OCCO(437) ⇔ H*(10) + SX(406) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.064, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -5.69
S298 (cal/mol*K) = -41.44
G298 (kcal/mol) = 6.66
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: OCCO(437), SX(406); OCCO(437), H*(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+OCCO(437)=H*(10)+SX(406) 6.400e-02 0.000 0.000 STICK
1630. X(1) + OCCO(437) ⇔ SX(614) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=1e-12, n=0, Ea=(15.2777,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW Ea raised from 0.0 to 15.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 3.85
S298 (cal/mol*K) = -28.83
G298 (kcal/mol) = 12.44
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: X(1), SX(614); OCCO(437), SX(614); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW ! Ea raised from 0.0 to 15.3 kJ/mol to match endothermicity of reaction. X(1)+OCCO(437)=SX(614) 1.000e-12 0.000 3.651 STICK
1631. CO(3) + OCCO(437) ⇔ S(493) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.9-7.2-2.6-0.2
Arrhenius(A=(0.254,'cm^3/(mol*s)'), n=3.7, Ea=(223.258,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 7 used for CO;CsO_H Exact match found for rate rule [CO;CsO_H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = -9.25
S298 (cal/mol*K) = -35.20
G298 (kcal/mol) = 1.24
! Template reaction: 1,2_Insertion_CO ! Flux pairs: OCCO(437), S(493); CO(3), S(493); ! From training reaction 7 used for CO;CsO_H ! Exact match found for rate rule [CO;CsO_H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_Insertion_CO CO(3)+OCCO(437)=S(493) 2.540000e-01 3.700 53.360
1632. CO(3) + OCCO(437) ⇔ S(615) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.9-11.3-4.9-1.7
Arrhenius(A=(3.064e+06,'cm^3/(mol*s)'), n=2.07, Ea=(343.925,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO;C_sec] for rate rule [CO;C/H2/CsO] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = -0.99
S298 (cal/mol*K) = -29.78
G298 (kcal/mol) = 7.89
! Template reaction: 1,2_Insertion_CO ! Flux pairs: OCCO(437), S(615); CO(3), S(615); ! Estimated using template [CO;C_sec] for rate rule [CO;C/H2/CsO] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: 1,2_Insertion_CO CO(3)+OCCO(437)=S(615) 3.064000e+06 2.070 82.200
1633. HCO(33) + S(612) ⇔ CO(3) + OCCO(437) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 4 used for O_rad/NonDeC;HCO Exact match found for rate rule [O_rad/NonDeC;HCO] Euclidian distance = 0 family: CO_Disproportionation""")
H298 (kcal/mol) = -92.43
S298 (cal/mol*K) = 0.07
G298 (kcal/mol) = -92.45
! Template reaction: CO_Disproportionation ! Flux pairs: S(612), OCCO(437); HCO(33), CO(3); ! From training reaction 4 used for O_rad/NonDeC;HCO ! Exact match found for rate rule [O_rad/NonDeC;HCO] ! Euclidian distance = 0 ! family: CO_Disproportionation HCO(33)+S(612)=CO(3)+OCCO(437) 9.030000e+13 0.000 0.000
1634. HCO(33) + S(613) ⇔ CO(3) + OCCO(437) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.1+8.1+8.1
Arrhenius(A=(1.2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;HCO] for rate rule [C_rad/H/CsO;HCO] Euclidian distance = 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -81.69
S298 (cal/mol*K) = -3.64
G298 (kcal/mol) = -80.61
! Template reaction: CO_Disproportionation ! Estimated using template [C_sec_rad;HCO] for rate rule [C_rad/H/CsO;HCO] ! Euclidian distance = 2.0 ! family: CO_Disproportionation HCO(33)+S(613)=CO(3)+OCCO(437) 1.200000e+14 0.000 0.000
1635. CO2(4) + OCCO(437) ⇔ S(616) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.0-10.5-4.5-1.5
Arrhenius(A=(0.848,'m^3/(mol*s)'), n=2.13, Ea=(322.168,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;C_sec] for rate rule [CO2_Od;C/H2/CsO] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 8.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 11.07
S298 (cal/mol*K) = -28.81
G298 (kcal/mol) = 19.66
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: OCCO(437), S(616); CO2(4), S(616); ! Estimated using template [CO2;C_sec] for rate rule [CO2_Od;C/H2/CsO] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 8.0 ! family: 1,3_Insertion_CO2 CO2(4)+OCCO(437)=S(616) 8.480000e+05 2.130 77.000
1636. CO2(4) + OCCO(437) ⇔ S(617) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.0-10.5-4.5-1.5
Arrhenius(A=(848000,'cm^3/(mol*s)'), n=2.13, Ea=(322.168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2_Cdd;C_sec] for rate rule [CO2_Cdd;C/H2/CsO] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 8.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 3.57
S298 (cal/mol*K) = -28.06
G298 (kcal/mol) = 11.94
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: OCCO(437), S(617); CO2(4), S(617); ! Estimated using template [CO2_Cdd;C_sec] for rate rule [CO2_Cdd;C/H2/CsO] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 8.0 ! family: 1,3_Insertion_CO2 CO2(4)+OCCO(437)=S(617) 8.480000e+05 2.130 77.000
1637. HOCO(36) + S(613) ⇔ CO2(4) + OCCO(437) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;O_Rrad] for rate rule [C_rad/H/CsO;O_COrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -95.48
S298 (cal/mol*K) = -7.81
G298 (kcal/mol) = -93.16
! Template reaction: Disproportionation ! Flux pairs: S(613), OCCO(437); HOCO(36), CO2(4); ! Estimated using template [C_sec_rad;O_Rrad] for rate rule [C_rad/H/CsO;O_COrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation HOCO(36)+S(613)=CO2(4)+OCCO(437) 2.350000e+12 0.000 0.000
1638. HOCO(36) + S(612) ⇔ CO2(4) + OCCO(437) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;O_Rrad] for rate rule [O_rad/NonDeC;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -106.22
S298 (cal/mol*K) = -4.10
G298 (kcal/mol) = -105.00
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;O_Rrad] for rate rule [O_rad/NonDeC;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(36)+S(612)=CO2(4)+OCCO(437) 2.410000e+13 0.000 0.000
1639. CHO2(35) + S(613) ⇔ CO2(4) + OCCO(437) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.3+5.4+5.5
Arrhenius(A=(10131,'m^3/(mol*s)'), n=0.489877, Ea=(3.81558,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;XH_s_Rrad] for rate rule [C_rad/H/CsO;COpri_Orad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -108.92
S298 (cal/mol*K) = -8.71
G298 (kcal/mol) = -106.33
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;XH_s_Rrad] for rate rule [C_rad/H/CsO;COpri_Orad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CHO2(35)+S(613)=CO2(4)+OCCO(437) 1.013099e+10 0.490 0.912
1640. CHO2(35) + S(612) ⇔ CO2(4) + OCCO(437) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -119.66
S298 (cal/mol*K) = -5.00
G298 (kcal/mol) = -118.17
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(35)+S(612)=CO2(4)+OCCO(437) 2.410000e+13 0.000 0.000
1641. CH2OH(40) + S(613) ⇔ CH2O(6) + OCCO(437) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/CsO;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -67.82
S298 (cal/mol*K) = -4.58
G298 (kcal/mol) = -66.46
! Template reaction: Disproportionation ! Flux pairs: S(613), OCCO(437); CH2OH(40), CH2O(6); ! Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/CsO;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2OH(40)+S(613)=CH2O(6)+OCCO(437) 2.350000e+12 0.000 0.000
1642. CH2OH(40) + S(612) ⇔ CH2O(6) + OCCO(437) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -78.56
S298 (cal/mol*K) = -0.87
G298 (kcal/mol) = -78.30
! Template reaction: Disproportionation ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2OH(40)+S(612)=CH2O(6)+OCCO(437) 2.410000e+13 0.000 0.000
1643. CH3O(39) + S(613) ⇔ CH2O(6) + OCCO(437) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+5.9+5.8+5.8
Arrhenius(A=(6.12832e+06,'m^3/(mol*s)'), n=-0.311111, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;Cmethyl_Rrad] for rate rule [C_rad/H/CsO;Cmethyl_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -76.52
S298 (cal/mol*K) = -0.87
G298 (kcal/mol) = -76.26
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;Cmethyl_Rrad] for rate rule [C_rad/H/CsO;Cmethyl_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(39)+S(613)=CH2O(6)+OCCO(437) 6.128317e+12 -0.311 0.000
1644. CH3O(39) + S(612) ⇔ CH2O(6) + OCCO(437) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -87.26
S298 (cal/mol*K) = 2.84
G298 (kcal/mol) = -88.11
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(39)+S(612)=CH2O(6)+OCCO(437) 7.230000e+13 0.000 0.000
1645. CH3O2(64) + S(613) ⇔ HCOOH(7) + OCCO(437) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.7e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/CsO;O_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -88.78
S298 (cal/mol*K) = -6.03
G298 (kcal/mol) = -86.98
! Template reaction: Disproportionation ! Flux pairs: S(613), OCCO(437); CH3O2(64), HCOOH(7); ! Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/CsO;O_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O2(64)+S(613)=HCOOH(7)+OCCO(437) 4.700000e+12 0.000 0.000
1646. CH3O2(64) + S(612) ⇔ HCOOH(7) + OCCO(437) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -99.52
S298 (cal/mol*K) = -2.33
G298 (kcal/mol) = -98.83
! Template reaction: Disproportionation ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O2(64)+S(612)=HCOOH(7)+OCCO(437) 4.820000e+13 0.000 0.000
1647. HOCH2O(47) + S(613) ⇔ HCOOH(7) + OCCO(437) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.4+5.5+5.7
Arrhenius(A=(252.958,'m^3/(mol*s)'), n=1, Ea=(0.9937,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;C/H2/Nd_Rrad] for rate rule [C_rad/H/CsO;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -95.26
S298 (cal/mol*K) = -3.56
G298 (kcal/mol) = -94.20
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;C/H2/Nd_Rrad] for rate rule [C_rad/H/CsO;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCH2O(47)+S(613)=HCOOH(7)+OCCO(437) 2.529580e+08 1.000 0.237
1648. HOCH2O(47) + S(612) ⇔ HCOOH(7) + OCCO(437) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -106.00
S298 (cal/mol*K) = 0.14
G298 (kcal/mol) = -106.04
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCH2O(47)+S(612)=HCOOH(7)+OCCO(437) 4.820000e+13 0.000 0.000
1649. C2H5O2(65) + S(613) ⇔ HCOOCH3(9) + OCCO(437) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.35e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/CsO;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -87.15
S298 (cal/mol*K) = -3.23
G298 (kcal/mol) = -86.19
! Template reaction: Disproportionation ! Flux pairs: S(613), OCCO(437); C2H5O2(65), HCOOCH3(9); ! Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/CsO;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation C2H5O2(65)+S(613)=HCOOCH3(9)+OCCO(437) 2.350000e+12 0.000 0.000
1650. C2H5O2(65) + S(612) ⇔ HCOOCH3(9) + OCCO(437) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -97.89
S298 (cal/mol*K) = 0.48
G298 (kcal/mol) = -98.03
! Template reaction: Disproportionation ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C2H5O2(65)+S(612)=HCOOCH3(9)+OCCO(437) 2.410000e+13 0.000 0.000
1651. C2H5O2(66) + S(613) ⇔ HCOOCH3(9) + OCCO(437) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+5.4+5.5+5.7
Arrhenius(A=(252.958,'m^3/(mol*s)'), n=1, Ea=(0.9937,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;C/H2/Nd_Rrad] for rate rule [C_rad/H/CsO;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -95.80
S298 (cal/mol*K) = -3.78
G298 (kcal/mol) = -94.67
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;C/H2/Nd_Rrad] for rate rule [C_rad/H/CsO;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H5O2(66)+S(613)=HCOOCH3(9)+OCCO(437) 2.529580e+08 1.000 0.237
1652. C2H5O2(66) + S(612) ⇔ HCOOCH3(9) + OCCO(437) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -106.54
S298 (cal/mol*K) = -0.08
G298 (kcal/mol) = -106.51
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H5O2(66)+S(612)=HCOOCH3(9)+OCCO(437) 4.820000e+13 0.000 0.000
1655. H*(10) + HCCOX(619) ⇔ X(1) + SX(438) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+12.3+13.8+14.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(87.8017,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=;H-*] for rate rule [*-C=C;H-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = -41.31
S298 (cal/mol*K) = -7.10
G298 (kcal/mol) = -39.19
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCCOX(619), SX(438); H*(10), SX(438); ! Estimated using template [*-C=;H-*] for rate rule [*-C=C;H-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta H*(10)+HCCOX(619)=X(1)+SX(438) 7.620000e+20 0.000 20.985
1658. SX(309) ⇔ O*(11) + SX(438) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -34.47
S298 (cal/mol*K) = 0.31
G298 (kcal/mol) = -34.56
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(309), SX(438); SX(309), O*(11); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(309)=O*(11)+SX(438) 8.960000e+10 0.422 0.000
1663. CHX(32) + SX(192) ⇔ CO*(14) + SX(438) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -52.77
S298 (cal/mol*K) = -3.42
G298 (kcal/mol) = -51.75
! Template reaction: Surface_Abstraction ! Flux pairs: SX(192), SX(438); CHX(32), CO*(14); ! Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHX(32)+SX(192)=CO*(14)+SX(438) 4.400000e+22 0.101 10.134
1665. SX(620) ⇔ CO*(14) + SX(438) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -56.04
S298 (cal/mol*K) = -3.10
G298 (kcal/mol) = -55.11
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(620), SX(438); SX(620), CO*(14); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(620)=CO*(14)+SX(438) 8.960000e+10 0.422 0.000
1666. CO2*(15) + SX(438) ⇔ CHX(32) + C2HO3X(95) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+6.8+10.1+11.7
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(186.633,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 184.5 to 186.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 44.10
S298 (cal/mol*K) = -4.71
G298 (kcal/mol) = 45.50
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 184.5 to 186.6 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(438)=CHX(32)+C2HO3X(95) 3.628000e+20 0.000 44.606
1668. CO2*(15) + SX(438) ⇔ CHX(32) + C2HO3X(96) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+11.8+13.4+14.2
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(91.5386,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 88.1 to 91.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.05
S298 (cal/mol*K) = -1.36
G298 (kcal/mol) = 21.45
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 88.1 to 91.5 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(438)=CHX(32)+C2HO3X(96) 3.628000e+20 0.000 21.878
1671. X(1) + SX(621) ⇔ HCO*(16) + SX(438) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+17.4+17.9+18.1
SurfaceArrhenius(A=(1.47195e+19,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -26.85
S298 (cal/mol*K) = -2.84
G298 (kcal/mol) = -26.00
! Template reaction: Surface_Dissociation ! Flux pairs: SX(621), HCO*(16); SX(621), SX(438); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+SX(621)=HCO*(16)+SX(438) 1.471951e+23 -0.106 6.489
1672. O*(11) + SX(621) ⇔ HCOO*(17) + SX(438) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.8+17.8+17.8+17.8
SurfaceArrhenius(A=(6.596e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -4.87
S298 (cal/mol*K) = 4.28
G298 (kcal/mol) = -6.15
! Template reaction: Surface_Abstraction ! Flux pairs: SX(621), HCOO*(17); O*(11), SX(438); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O*(11)+SX(621)=HCOO*(17)+SX(438) 6.596000e+21 0.000 0.000
1673. X(1) + SX(622) ⇔ HCOO*(17) + SX(438) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.1+16.3+17.3+17.8
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(62.586,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 14.96
S298 (cal/mol*K) = 10.99
G298 (kcal/mol) = 11.68
! Template reaction: Surface_Dissociation ! Flux pairs: SX(622), HCOO*(17); SX(622), SX(438); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(622)=HCOO*(17)+SX(438) 1.460000e+24 -0.213 14.958
1675. X(1) + SX(623) ⇔ COOH*(18) + SX(438) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -13.42
S298 (cal/mol*K) = -7.70
G298 (kcal/mol) = -11.13
! Template reaction: Surface_Dissociation ! Flux pairs: SX(623), COOH*(18); SX(623), SX(438); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(623)=COOH*(18)+SX(438) 7.359755e+22 -0.106 6.489
1677. CH2O*(19) + SX(438) ⇔ H*(10) + SX(621) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 5.57
S298 (cal/mol*K) = -12.10
G298 (kcal/mol) = 9.18
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2O*(19)+SX(438)=H*(10)+SX(621) 2.073936e+17 0.937 29.088
1678. CH2O*(19) + SX(438) ⇔ CHX(32) + SX(122) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.5+7.4+10.3+11.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(170.148,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 169.1 to 170.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 40.41
S298 (cal/mol*K) = -20.95
G298 (kcal/mol) = 46.65
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 169.1 to 170.1 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(438)=CHX(32)+SX(122) 1.814000e+20 0.000 40.666
1682. O*(11) + SX(624) ⇔ CH3O*(20) + SX(438) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -4.32
S298 (cal/mol*K) = 3.73
G298 (kcal/mol) = -5.43
! Template reaction: Surface_Abstraction ! Flux pairs: SX(624), CH3O*(20); O*(11), SX(438); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(624)=CH3O*(20)+SX(438) 3.298000e+21 0.000 0.000
1683. X(1) + SX(625) ⇔ CH3O*(20) + SX(438) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 7.32
S298 (cal/mol*K) = 6.06
G298 (kcal/mol) = 5.51
! Template reaction: Surface_Dissociation ! Flux pairs: SX(625), CH3O*(20); SX(625), SX(438); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(625)=CH3O*(20)+SX(438) 1.460000e+24 -0.213 12.978
1684. CH3O2*(21) + SX(438) ⇔ O*(11) + SX(626) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -0.39
S298 (cal/mol*K) = 0.08
G298 (kcal/mol) = -0.41
! Template reaction: Surface_Abstraction ! Flux pairs: CH3O2*(21), SX(626); SX(438), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH3O2*(21)+SX(438)=O*(11)+SX(626) 1.390000e+21 0.101 4.541
1685. X(1) + SX(627) ⇔ CH3O2*(21) + SX(438) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.9+16.2+17.3+17.8
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(64.1301,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 15.33
S298 (cal/mol*K) = 14.39
G298 (kcal/mol) = 11.04
! Template reaction: Surface_Dissociation ! Flux pairs: SX(627), CH3O2*(21); SX(627), SX(438); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(627)=CH3O2*(21)+SX(438) 1.460000e+24 -0.213 15.327
1686. CH3OH*(22) + SX(438) ⇔ OH*(12) + SX(624) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-C-3R;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 21.52
S298 (cal/mol*K) = -10.36
G298 (kcal/mol) = 24.61
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-C-3R;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CH3OH*(22)+SX(438)=OH*(12)+SX(624) 1.036968e+17 0.937 29.088
1690. CH3OH*(22) + SX(438) ⇔ H*(10) + SX(626) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 10.26
S298 (cal/mol*K) = 0.07
G298 (kcal/mol) = 10.24
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CH3OH*(22)+SX(438)=H*(10)+SX(626) 3.110904e+17 0.937 29.088
1691. CH3OH*(22) + SX(438) ⇔ H*(10) + SX(625) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 7.11
S298 (cal/mol*K) = -17.10
G298 (kcal/mol) = 12.21
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CH3OH*(22)+SX(438)=H*(10)+SX(625) 1.036968e+17 0.937 29.088
1692. O*(11) + SX(620) ⇔ CO2X(51) + SX(438) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -82.50
S298 (cal/mol*K) = -10.50
G298 (kcal/mol) = -79.38
! Template reaction: Surface_Abstraction ! Flux pairs: SX(620), CO2X(51); O*(11), SX(438); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(620)=CO2X(51)+SX(438) 3.298000e+21 0.000 0.000
1693. CO*(14) + SX(309) ⇔ CO2X(51) + SX(438) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -60.94
S298 (cal/mol*K) = -7.09
G298 (kcal/mol) = -58.82
! Template reaction: Surface_Abstraction ! Flux pairs: SX(309), CO2X(51); CO*(14), SX(438); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CO*(14)+SX(309)=CO2X(51)+SX(438) 1.390000e+21 0.101 4.541
1694. X(1) + SX(628) ⇔ CO2X(51) + SX(438) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -97.37
S298 (cal/mol*K) = -23.17
G298 (kcal/mol) = -90.47
! Template reaction: Surface_Dissociation ! Flux pairs: SX(628), CO2X(51); SX(628), SX(438); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(628)=CO2X(51)+SX(438) 7.359755e+22 -0.106 6.489
1695. X(1) + SX(629) ⇔ CO2X(51) + SX(438) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -94.26
S298 (cal/mol*K) = -10.10
G298 (kcal/mol) = -91.26
! Template reaction: Surface_Dissociation ! Flux pairs: SX(629), CO2X(51); SX(629), SX(438); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(629)=CO2X(51)+SX(438) 1.460000e+24 -0.213 12.978
1696. CHX(32) + SX(279) ⇔ COX(60) + SX(438) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -51.85
S298 (cal/mol*K) = -2.33
G298 (kcal/mol) = -51.15
! Template reaction: Surface_Abstraction ! Flux pairs: SX(279), SX(438); CHX(32), COX(60); ! Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHX(32)+SX(279)=COX(60)+SX(438) 4.400000e+22 0.101 10.134
1698. O*(11) + SX(630) ⇔ COX(60) + SX(438) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -107.89
S298 (cal/mol*K) = -4.34
G298 (kcal/mol) = -106.60
! Template reaction: Surface_Abstraction ! Flux pairs: SX(630), COX(60); O*(11), SX(438); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(630)=COX(60)+SX(438) 3.298000e+21 0.000 0.000
1699. CX(31) + SX(309) ⇔ COX(60) + SX(438) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -73.41
S298 (cal/mol*K) = -3.35
G298 (kcal/mol) = -72.41
! Template reaction: Surface_Abstraction ! Flux pairs: SX(309), COX(60); CX(31), SX(438); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CX(31)+SX(309)=COX(60)+SX(438) 2.430000e+21 -0.312 28.418
1700. SX(631) ⇔ COX(60) + SX(438) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -175.16
S298 (cal/mol*K) = -22.85
G298 (kcal/mol) = -168.35
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(631), SX(438); SX(631), COX(60); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(631)=COX(60)+SX(438) 8.960000e+10 0.422 0.000
1701. X(1) + SX(632) ⇔ COX(60) + SX(438) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -142.53
S298 (cal/mol*K) = 3.87
G298 (kcal/mol) = -143.68
! Template reaction: Surface_Dissociation ! Flux pairs: SX(632), COX(60); SX(632), SX(438); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(632)=COX(60)+SX(438) 1.460000e+24 -0.213 12.978
1703. CHX(32) + SX(309) ⇔ CHOX2(61) + SX(438) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -41.80
S298 (cal/mol*K) = 2.37
G298 (kcal/mol) = -42.51
! Template reaction: Surface_Abstraction ! Flux pairs: SX(309), SX(438); CHX(32), CHOX2(61); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CHX(32)+SX(309)=CHOX2(61)+SX(438) 4.400000e+22 0.101 10.134 DUPLICATE
1705. O*(11) + SX(633) ⇔ CHOX2(61) + SX(438) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -38.70
S298 (cal/mol*K) = 10.21
G298 (kcal/mol) = -41.74
! Template reaction: Surface_Abstraction ! Flux pairs: SX(633), CHOX2(61); O*(11), SX(438); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(633)=CHOX2(61)+SX(438) 3.298000e+21 0.000 0.000
1706. CHX(32) + SX(309) ⇔ CHOX2(61) + SX(438) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -41.80
S298 (cal/mol*K) = 2.37
G298 (kcal/mol) = -42.51
! Template reaction: Surface_Abstraction ! Flux pairs: SX(309), CHOX2(61); CHX(32), SX(438); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CHX(32)+SX(309)=CHOX2(61)+SX(438) 4.400000e+22 0.101 10.134 DUPLICATE
1708. SX(634) ⇔ CHOX2(61) + SX(438) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -105.22
S298 (cal/mol*K) = -8.59
G298 (kcal/mol) = -102.66
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(634), SX(438); SX(634), CHOX2(61); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(634)=CHOX2(61)+SX(438) 8.960000e+10 0.422 0.000
1709. X(1) + SX(635) ⇔ CHOX2(61) + SX(438) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -99.11
S298 (cal/mol*K) = -4.19
G298 (kcal/mol) = -97.86
! Template reaction: Surface_Dissociation ! Flux pairs: SX(635), CHOX2(61); SX(635), SX(438); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(635)=CHOX2(61)+SX(438) 1.460000e+24 -0.213 12.978
1710. O*(11) + SX(636) ⇔ SX(53) + SX(438) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -49.01
S298 (cal/mol*K) = -1.21
G298 (kcal/mol) = -48.65
! Template reaction: Surface_Abstraction ! Flux pairs: SX(636), SX(53); O*(11), SX(438); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(636)=SX(53)+SX(438) 3.298000e+21 0.000 0.000
1712. CH2OX(176) + SX(309) ⇔ SX(53) + SX(438) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -74.25
S298 (cal/mol*K) = -3.52
G298 (kcal/mol) = -73.21
! Template reaction: Surface_Abstraction ! Flux pairs: SX(309), SX(53); CH2OX(176), SX(438); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CH2OX(176)+SX(309)=SX(53)+SX(438) 1.390000e+21 0.101 4.541
1714. X(1) + SX(637) ⇔ SX(53) + SX(438) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -86.64
S298 (cal/mol*K) = -24.08
G298 (kcal/mol) = -79.47
! Template reaction: Surface_Dissociation ! Flux pairs: SX(637), SX(53); SX(637), SX(438); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(637)=SX(53)+SX(438) 7.359755e+22 -0.106 6.489
1715. X(1) + SX(638) ⇔ SX(53) + SX(438) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -78.60
S298 (cal/mol*K) = -6.18
G298 (kcal/mol) = -76.76
! Template reaction: Surface_Dissociation ! Flux pairs: SX(638), SX(53); SX(638), SX(438); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(638)=SX(53)+SX(438) 1.460000e+24 -0.213 12.978
1716. HOCOX(62) + SX(438) ⇔ CHX(32) + SX(374) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -27.19
S298 (cal/mol*K) = -4.98
G298 (kcal/mol) = -25.71
! Template reaction: Surface_Abstraction ! Flux pairs: SX(438), SX(374); HOCOX(62), CHX(32); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HOCOX(62)+SX(438)=CHX(32)+SX(374) 1.390000e+21 0.101 4.541
1718. O*(11) + SX(639) ⇔ HOCOX(62) + SX(438) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -59.58
S298 (cal/mol*K) = -6.89
G298 (kcal/mol) = -57.53
! Template reaction: Surface_Abstraction ! Flux pairs: SX(639), HOCOX(62); O*(11), SX(438); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(639)=HOCOX(62)+SX(438) 3.298000e+21 0.000 0.000
1720. CHOX(175) + SX(309) ⇔ HOCOX(62) + SX(438) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -18.44
S298 (cal/mol*K) = 1.26
G298 (kcal/mol) = -18.81
! Template reaction: Surface_Abstraction ! Flux pairs: SX(309), HOCOX(62); CHOX(175), SX(438); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CHOX(175)+SX(309)=HOCOX(62)+SX(438) 4.400000e+22 0.101 10.134
1721. SX(640) ⇔ HOCOX(62) + SX(438) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -98.78
S298 (cal/mol*K) = -9.92
G298 (kcal/mol) = -95.82
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(640), SX(438); SX(640), HOCOX(62); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(640)=HOCOX(62)+SX(438) 8.960000e+10 0.422 0.000
1722. X(1) + SX(641) ⇔ HOCOX(62) + SX(438) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -55.79
S298 (cal/mol*K) = 1.47
G298 (kcal/mol) = -56.23
! Template reaction: Surface_Dissociation ! Flux pairs: SX(641), HOCOX(62); SX(641), SX(438); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(641)=HOCOX(62)+SX(438) 1.460000e+24 -0.213 12.978
1727. SX(636) ⇔ CH2OX(176) + SX(438) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -9.23
S298 (cal/mol*K) = 2.61
G298 (kcal/mol) = -10.01
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(636), SX(438); SX(636), CH2OX(176); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(636)=CH2OX(176)+SX(438) 8.960000e+10 0.422 0.000
1728. CHX(32) + SX(417) ⇔ CHOX(175) + SX(438) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -64.65
S298 (cal/mol*K) = -9.85
G298 (kcal/mol) = -61.71
! Template reaction: Surface_Abstraction ! Flux pairs: SX(417), SX(438); CHX(32), CHOX(175); ! Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHX(32)+SX(417)=CHOX(175)+SX(438) 4.400000e+22 0.101 10.134
1731. SX(639) ⇔ CHOX(175) + SX(438) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -75.61
S298 (cal/mol*K) = -7.84
G298 (kcal/mol) = -73.28
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(639), SX(438); SX(639), CHOX(175); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(639)=CHOX(175)+SX(438) 8.960000e+10 0.422 0.000
1734. X(1) + SX(626) ⇔ CH3OX(46) + SX(438) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -25.99
S298 (cal/mol*K) = -10.90
G298 (kcal/mol) = -22.74
! Template reaction: Surface_Dissociation ! Flux pairs: SX(626), CH3OX(46); SX(626), SX(438); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(626)=CH3OX(46)+SX(438) 7.359755e+22 -0.106 6.489
1737. SX(633) ⇔ CHX(32) + SX(438) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -31.37
S298 (cal/mol*K) = 8.15
G298 (kcal/mol) = -33.79
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(633), SX(438); SX(633), CHX(32); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(633)=CHX(32)+SX(438) 8.960000e+10 0.422 0.000
1741. SX(642) ⇔ CH2X(63) + SX(438) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -8.21
S298 (cal/mol*K) = 0.90
G298 (kcal/mol) = -8.48
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(642), SX(438); SX(642), CH2X(63); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(642)=CH2X(63)+SX(438) 8.960000e+10 0.422 0.000
1743. X(1) + SX(624) ⇔ CH3X(55) + SX(438) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -10.79
S298 (cal/mol*K) = 4.64
G298 (kcal/mol) = -12.17
! Template reaction: Surface_Dissociation ! Flux pairs: SX(624), CH3X(55); SX(624), SX(438); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(624)=CH3X(55)+SX(438) 7.359755e+22 -0.106 6.489
1744. CH2X(63) + SX(622) ⇔ SX(438) + SX(57) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -1.85
S298 (cal/mol*K) = 8.01
G298 (kcal/mol) = -4.23
! Template reaction: Surface_Abstraction ! Flux pairs: SX(622), SX(57); CH2X(63), SX(438); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CH2X(63)+SX(622)=SX(438)+SX(57) 1.390000e+21 0.101 4.541
1745. SX(205) + SX(449) ⇔ SX(438) + SX(57) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -58.46
S298 (cal/mol*K) = -9.76
G298 (kcal/mol) = -55.56
! Template reaction: Surface_Abstraction ! Flux pairs: SX(449), SX(57); SX(205), SX(438); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction SX(205)+SX(449)=SX(438)+SX(57) 4.282158e+21 0.051 2.271
1746. X(1) + SX(643) ⇔ SX(438) + SX(57) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -4.08
S298 (cal/mol*K) = -8.93
G298 (kcal/mol) = -1.42
! Template reaction: Surface_Dissociation ! Flux pairs: SX(643), SX(57); SX(643), SX(438); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(643)=SX(438)+SX(57) 7.359755e+22 -0.106 6.489
1747. SX(205) + SX(625) ⇔ SX(438) + SX(166) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -43.05
S298 (cal/mol*K) = 13.29
G298 (kcal/mol) = -47.01
! Template reaction: Surface_Abstraction ! Flux pairs: SX(625), SX(166); SX(205), SX(438); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction SX(205)+SX(625)=SX(438)+SX(166) 1.390000e+21 0.101 4.541
1748. SX(441) + SX(622) ⇔ SX(438) + SX(166) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -49.93
S298 (cal/mol*K) = 10.94
G298 (kcal/mol) = -53.19
! Template reaction: Surface_Abstraction ! Flux pairs: SX(622), SX(166); SX(441), SX(438); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction SX(441)+SX(622)=SX(438)+SX(166) 1.390000e+21 0.101 4.541
1749. SX(449) + SX(500) ⇔ SX(438) + SX(166) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -30.16
S298 (cal/mol*K) = 6.24
G298 (kcal/mol) = -32.02
! Template reaction: Surface_Abstraction ! Flux pairs: SX(449), SX(166); SX(500), SX(438); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction SX(449)+SX(500)=SX(438)+SX(166) 4.282158e+21 0.051 2.271
1750. X(1) + SX(644) ⇔ SX(438) + SX(166) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -0.28
S298 (cal/mol*K) = -1.73
G298 (kcal/mol) = 0.23
! Template reaction: Surface_Dissociation ! Flux pairs: SX(644), SX(166); SX(644), SX(438); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(644)=SX(438)+SX(166) 7.359755e+22 -0.106 6.489
1751. CH2X(63) + SX(627) ⇔ SX(438) + SX(222) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = 3.28
S298 (cal/mol*K) = 12.37
G298 (kcal/mol) = -0.41
! Template reaction: Surface_Abstraction ! Flux pairs: SX(627), SX(222); CH2X(63), SX(438); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CH2X(63)+SX(627)=SX(438)+SX(222) 1.390000e+21 0.101 4.541
1752. SX(449) + SX(434) ⇔ SX(438) + SX(222) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -60.06
S298 (cal/mol*K) = -8.13
G298 (kcal/mol) = -57.64
! Template reaction: Surface_Abstraction ! Flux pairs: SX(449), SX(222); SX(434), SX(438); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction SX(449)+SX(434)=SX(438)+SX(222) 4.282158e+21 0.051 2.271
1753. X(1) + SX(645) ⇔ SX(438) + SX(222) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -5.38
S298 (cal/mol*K) = -7.54
G298 (kcal/mol) = -3.13
! Template reaction: Surface_Dissociation ! Flux pairs: SX(645), SX(222); SX(645), SX(438); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(645)=SX(438)+SX(222) 7.359755e+22 -0.106 6.489
1755. SX(177) + SX(449) ⇔ CH3O2X(49) + SX(438) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -30.16
S298 (cal/mol*K) = 6.24
G298 (kcal/mol) = -32.02
! Template reaction: Surface_Abstraction ! Flux pairs: SX(449), CH3O2X(49); SX(177), SX(438); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction SX(177)+SX(449)=CH3O2X(49)+SX(438) 4.282158e+21 0.051 2.271
1756. X(1) + SX(646) ⇔ CH3O2X(49) + SX(438) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 2.28
S298 (cal/mol*K) = -1.20
G298 (kcal/mol) = 2.64
! Template reaction: Surface_Dissociation ! Flux pairs: SX(646), CH3O2X(49); SX(646), SX(438); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(646)=CH3O2X(49)+SX(438) 7.359755e+22 -0.106 6.489
1758. CH4X(472) + SX(438) ⇔ H*(10) + SX(624) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+10.1+12.4+13.5
SurfaceArrhenius(A=(4.14787e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 13.53
S298 (cal/mol*K) = -27.37
G298 (kcal/mol) = 21.68
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CH4X(472)+SX(438)=H*(10)+SX(624) 4.147872e+17 0.937 29.088
1759. O*(11) + SX(642) ⇔ CH2OX2(52) + SX(438) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -15.60
S298 (cal/mol*K) = 5.02
G298 (kcal/mol) = -17.09
! Template reaction: Surface_Abstraction ! Flux pairs: SX(642), CH2OX2(52); O*(11), SX(438); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(642)=CH2OX2(52)+SX(438) 3.298000e+21 0.000 0.000
1760. CH2X(63) + SX(309) ⇔ CH2OX2(52) + SX(438) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -41.85
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = -43.17
! Template reaction: Surface_Abstraction ! Flux pairs: SX(309), CH2OX2(52); CH2X(63), SX(438); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CH2X(63)+SX(309)=CH2OX2(52)+SX(438) 1.390000e+21 0.101 4.541
1762. X(1) + SX(647) ⇔ CH2OX2(52) + SX(438) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -52.33
S298 (cal/mol*K) = -16.05
G298 (kcal/mol) = -47.55
! Template reaction: Surface_Dissociation ! Flux pairs: SX(647), CH2OX2(52); SX(647), SX(438); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(647)=CH2OX2(52)+SX(438) 7.359755e+22 -0.106 6.489
1763. X(1) + SX(648) ⇔ CH2OX2(52) + SX(438) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -41.17
S298 (cal/mol*K) = -2.05
G298 (kcal/mol) = -40.56
! Template reaction: Surface_Dissociation ! Flux pairs: SX(648), CH2OX2(52); SX(648), SX(438); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(648)=CH2OX2(52)+SX(438) 1.460000e+24 -0.213 12.978
1764. CHX(32) + SX(621) ⇔ SX(438) + SX(438) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -13.66
S298 (cal/mol*K) = -1.98
G298 (kcal/mol) = -13.07
! Template reaction: Surface_Abstraction ! Flux pairs: SX(621), SX(438); CHX(32), SX(438); ! Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CHX(32)+SX(621)=SX(438)+SX(438) 8.800000e+22 0.101 10.134
1766. SX(649) ⇔ SX(438) + SX(438) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -25.99
S298 (cal/mol*K) = 0.13
G298 (kcal/mol) = -26.02
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(649), SX(438); SX(649), SX(438); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(649)=SX(438)+SX(438) 8.960000e+10 0.422 0.000
1768. H*(10) + C2OX(650) ⇔ X(1) + C2HOX(618) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+6.2+10.0+11.9
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(218.057,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C;H-*] for rate rule [*=C=C;H-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = -47.50
S298 (cal/mol*K) = 12.22
G298 (kcal/mol) = -51.15
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: C2OX(650), C2HOX(618); H*(10), C2HOX(618); ! Estimated using template [*=C;H-*] for rate rule [*=C=C;H-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta H*(10)+C2OX(650)=X(1)+C2HOX(618) 3.799000e+21 0.000 52.117
1770. SX(279) ⇔ O*(11) + C2HOX(618) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -41.40
S298 (cal/mol*K) = 3.13
G298 (kcal/mol) = -42.34
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(279), C2HOX(618); SX(279), O*(11); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(279)=O*(11)+C2HOX(618) 8.960000e+10 0.422 0.000
1771. X(1) + SX(417) ⇔ OH*(12) + C2HOX(618) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -57.93
S298 (cal/mol*K) = -7.72
G298 (kcal/mol) = -55.63
! Template reaction: Surface_Dissociation ! Flux pairs: SX(417), OH*(12); SX(417), C2HOX(618); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(417)=OH*(12)+C2HOX(618) 1.460000e+24 -0.213 12.978
1773. H2O*(13) + C2HOX(618) ⇔ H*(10) + SX(417) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.2-0.9+4.9+7.9
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(326.246,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW Ea raised from 323.0 to 326.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 77.21
S298 (cal/mol*K) = -5.09
G298 (kcal/mol) = 78.72
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW ! Ea raised from 323.0 to 326.2 kJ/mol to match endothermicity of reaction. H2O*(13)+C2HOX(618)=H*(10)+SX(417) 2.073936e+17 0.937 77.975
1774. CX(31) + SX(192) ⇔ CO*(14) + C2HOX(618) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -81.27
S298 (cal/mol*K) = -1.62
G298 (kcal/mol) = -80.79
! Template reaction: Surface_Abstraction ! Flux pairs: SX(192), C2HOX(618); CX(31), CO*(14); ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CX(31)+SX(192)=CO*(14)+C2HOX(618) 2.430000e+21 -0.312 28.418
1775. SX(651) ⇔ CO*(14) + C2HOX(618) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -124.03
S298 (cal/mol*K) = -4.38
G298 (kcal/mol) = -122.73
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(651), C2HOX(618); SX(651), CO*(14); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(651)=CO*(14)+C2HOX(618) 8.960000e+10 0.422 0.000
1776. CO2*(15) + C2HOX(618) ⇔ CX(31) + C2HO3X(95) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.5+0.5+5.9+8.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(307.125,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 303.8 to 307.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 72.60
S298 (cal/mol*K) = -6.51
G298 (kcal/mol) = 74.54
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 303.8 to 307.1 kJ/mol to match endothermicity of reaction. CO2*(15)+C2HOX(618)=CX(31)+C2HO3X(95) 3.628000e+20 0.000 73.405
1777. CO2*(15) + C2HOX(618) ⇔ CX(31) + C2HO3X(96) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.6+5.5+9.2+11.0
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(212.031,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 207.3 to 212.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 49.55
S298 (cal/mol*K) = -3.16
G298 (kcal/mol) = 50.49
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 207.3 to 212.0 kJ/mol to match endothermicity of reaction. CO2*(15)+C2HOX(618)=CX(31)+C2HO3X(96) 3.628000e+20 0.000 50.677
1778. X(1) + SX(652) ⇔ HCO*(16) + C2HOX(618) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+17.4+17.9+18.1
SurfaceArrhenius(A=(1.47195e+19,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -39.56
S298 (cal/mol*K) = 9.78
G298 (kcal/mol) = -42.47
! Template reaction: Surface_Dissociation ! Flux pairs: SX(652), HCO*(16); SX(652), C2HOX(618); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+SX(652)=HCO*(16)+C2HOX(618) 1.471951e+23 -0.106 6.489
1779. O*(11) + SX(652) ⇔ HCOO*(17) + C2HOX(618) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.8+17.8+17.8+17.8
SurfaceArrhenius(A=(6.596e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -17.57
S298 (cal/mol*K) = 16.91
G298 (kcal/mol) = -22.61
! Template reaction: Surface_Abstraction ! Flux pairs: SX(652), HCOO*(17); O*(11), C2HOX(618); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O*(11)+SX(652)=HCOO*(17)+C2HOX(618) 6.596000e+21 0.000 0.000
1780. X(1) + SX(653) ⇔ HCOO*(17) + C2HOX(618) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -39.14
S298 (cal/mol*K) = 4.27
G298 (kcal/mol) = -40.41
! Template reaction: Surface_Dissociation ! Flux pairs: SX(653), HCOO*(17); SX(653), C2HOX(618); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(653)=HCOO*(17)+C2HOX(618) 1.460000e+24 -0.213 12.978
1781. CO*(14) + SX(417) ⇔ COOH*(18) + C2HOX(618) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -38.86
S298 (cal/mol*K) = 1.81
G298 (kcal/mol) = -39.40
! Template reaction: Surface_Abstraction ! Flux pairs: SX(417), COOH*(18); CO*(14), C2HOX(618); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CO*(14)+SX(417)=COOH*(18)+C2HOX(618) 1.390000e+21 0.101 4.541
1782. X(1) + SX(654) ⇔ COOH*(18) + C2HOX(618) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -34.72
S298 (cal/mol*K) = 13.99
G298 (kcal/mol) = -38.89
! Template reaction: Surface_Dissociation ! Flux pairs: SX(654), COOH*(18); SX(654), C2HOX(618); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(654)=COOH*(18)+C2HOX(618) 7.359755e+22 -0.106 6.489
1784. CH2O*(19) + C2HOX(618) ⇔ H*(10) + SX(652) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 18.28
S298 (cal/mol*K) = -24.72
G298 (kcal/mol) = 25.64
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2O*(19)+C2HOX(618)=H*(10)+SX(652) 2.073936e+17 0.937 29.088
1785. CH2O*(19) + C2HOX(618) ⇔ CX(31) + SX(122) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.1+1.1+6.1+8.7
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(290.64,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 288.3 to 290.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 68.91
S298 (cal/mol*K) = -22.75
G298 (kcal/mol) = 75.69
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 288.3 to 290.6 kJ/mol to match endothermicity of reaction. CH2O*(19)+C2HOX(618)=CX(31)+SX(122) 1.814000e+20 0.000 69.465
1787. O*(11) + SX(655) ⇔ CH3O*(20) + C2HOX(618) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -31.89
S298 (cal/mol*K) = 4.62
G298 (kcal/mol) = -33.27
! Template reaction: Surface_Abstraction ! Flux pairs: SX(655), CH3O*(20); O*(11), C2HOX(618); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(655)=CH3O*(20)+C2HOX(618) 3.298000e+21 0.000 0.000
1788. X(1) + SX(656) ⇔ CH3O*(20) + C2HOX(618) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -46.77
S298 (cal/mol*K) = -0.66
G298 (kcal/mol) = -46.58
! Template reaction: Surface_Dissociation ! Flux pairs: SX(656), CH3O*(20); SX(656), C2HOX(618); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(656)=CH3O*(20)+C2HOX(618) 1.460000e+24 -0.213 12.978
1789. O*(11) + SX(657) ⇔ CH3O2*(21) + C2HOX(618) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -22.25
S298 (cal/mol*K) = 9.09
G298 (kcal/mol) = -24.96
! Template reaction: Surface_Abstraction ! Flux pairs: SX(657), CH3O2*(21); O*(11), C2HOX(618); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(657)=CH3O2*(21)+C2HOX(618) 3.298000e+21 0.000 0.000
1790. X(1) + SX(658) ⇔ CH3O2*(21) + C2HOX(618) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -38.77
S298 (cal/mol*K) = 7.68
G298 (kcal/mol) = -41.05
! Template reaction: Surface_Dissociation ! Flux pairs: SX(658), CH3O2*(21); SX(658), C2HOX(618); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(658)=CH3O2*(21)+C2HOX(618) 1.460000e+24 -0.213 12.978
1791. CH3OH*(22) + C2HOX(618) ⇔ OH*(12) + SX(655) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.6+5.5+9.2+11.1
SurfaceArrhenius(A=(1.46646e+13,'m^2/(mol*s)'), n=1.0129, Ea=(205.384,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O-R;*C] + [O-C;Adsorbate1] for rate rule [O-C-3R;*#C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 49.09
S298 (cal/mol*K) = -11.25
G298 (kcal/mol) = 52.44
! Template reaction: Surface_Abstraction_vdW ! Estimated using average of templates [O-R;*C] + [O-C;Adsorbate1] for rate rule [O-C-3R;*#C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CH3OH*(22)+C2HOX(618)=OH*(12)+SX(655) 1.466465e+17 1.013 49.088
1793. CH3OH*(22) + C2HOX(618) ⇔ CH3X(55) + SX(417) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.2+4.8+9.8+12.3
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(288.222,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW Ea raised from 287.3 to 288.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 68.66
S298 (cal/mol*K) = 2.00
G298 (kcal/mol) = 68.07
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW ! Ea raised from 287.3 to 288.2 kJ/mol to match endothermicity of reaction. CH3OH*(22)+C2HOX(618)=CH3X(55)+SX(417) 1.405000e+24 -0.101 68.887
1795. CH3OH*(22) + C2HOX(618) ⇔ H*(10) + SX(657) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+9.0+11.6+12.9
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(139.896,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW Ea raised from 137.7 to 139.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 32.91
S298 (cal/mol*K) = -9.10
G298 (kcal/mol) = 35.62
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW ! Ea raised from 137.7 to 139.9 kJ/mol to match endothermicity of reaction. CH3OH*(22)+C2HOX(618)=H*(10)+SX(657) 3.110904e+17 0.937 33.436
1796. CH3OH*(22) + C2HOX(618) ⇔ H*(10) + SX(656) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.2+2.4+7.1+9.4
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(256.318,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW Ea raised from 256.1 to 256.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 61.20
S298 (cal/mol*K) = -10.39
G298 (kcal/mol) = 64.30
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW ! Ea raised from 256.1 to 256.3 kJ/mol to match endothermicity of reaction. CH3OH*(22)+C2HOX(618)=H*(10)+SX(656) 1.036968e+17 0.937 61.261
1797. O*(11) + SX(651) ⇔ CO2X(51) + C2HOX(618) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -150.50
S298 (cal/mol*K) = -11.78
G298 (kcal/mol) = -146.99
! Template reaction: Surface_Abstraction ! Flux pairs: SX(651), CO2X(51); O*(11), C2HOX(618); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(651)=CO2X(51)+C2HOX(618) 3.298000e+21 0.000 0.000
1798. CO*(14) + SX(279) ⇔ CO2X(51) + C2HOX(618) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -67.87
S298 (cal/mol*K) = -4.27
G298 (kcal/mol) = -66.60
! Template reaction: Surface_Abstraction ! Flux pairs: SX(279), CO2X(51); CO*(14), C2HOX(618); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CO*(14)+SX(279)=CO2X(51)+C2HOX(618) 1.390000e+21 0.101 4.541
1799. X(1) + SX(659) ⇔ CO2X(51) + C2HOX(618) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -110.08
S298 (cal/mol*K) = -9.17
G298 (kcal/mol) = -107.35
! Template reaction: Surface_Dissociation ! Flux pairs: SX(659), CO2X(51); SX(659), C2HOX(618); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(659)=CO2X(51)+C2HOX(618) 7.359755e+22 -0.106 6.489
1800. X(1) + SX(660) ⇔ CO2X(51) + C2HOX(618) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -148.36
S298 (cal/mol*K) = -16.81
G298 (kcal/mol) = -143.35
! Template reaction: Surface_Dissociation ! Flux pairs: SX(660), CO2X(51); SX(660), C2HOX(618); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(660)=CO2X(51)+C2HOX(618) 1.460000e+24 -0.213 12.978
1801. CX(31) + SX(279) ⇔ COX(60) + C2HOX(618) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -80.35
S298 (cal/mol*K) = -0.53
G298 (kcal/mol) = -80.19
! Template reaction: Surface_Abstraction ! Flux pairs: SX(279), C2HOX(618); CX(31), COX(60); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CX(31)+SX(279)=COX(60)+C2HOX(618) 2.430000e+21 -0.312 28.418 DUPLICATE
1802. O*(11) + SX(661) ⇔ COX(60) + C2HOX(618) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -163.85
S298 (cal/mol*K) = -2.42
G298 (kcal/mol) = -163.13
! Template reaction: Surface_Abstraction ! Flux pairs: SX(661), COX(60); O*(11), C2HOX(618); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(661)=COX(60)+C2HOX(618) 3.298000e+21 0.000 0.000
1803. CX(31) + SX(279) ⇔ COX(60) + C2HOX(618) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -80.35
S298 (cal/mol*K) = -0.53
G298 (kcal/mol) = -80.19
! Template reaction: Surface_Abstraction ! Flux pairs: SX(279), COX(60); CX(31), C2HOX(618); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CX(31)+SX(279)=COX(60)+C2HOX(618) 2.430000e+21 -0.312 28.418 DUPLICATE
1804. SX(662) ⇔ COX(60) + C2HOX(618) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -241.66
S298 (cal/mol*K) = -23.64
G298 (kcal/mol) = -234.61
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(662), C2HOX(618); SX(662), COX(60); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(662)=COX(60)+C2HOX(618) 8.960000e+10 0.422 0.000
1805. X(1) + SX(663) ⇔ COX(60) + C2HOX(618) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -211.23
S298 (cal/mol*K) = 3.49
G298 (kcal/mol) = -212.27
! Template reaction: Surface_Dissociation ! Flux pairs: SX(663), COX(60); SX(663), C2HOX(618); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(663)=COX(60)+C2HOX(618) 1.460000e+24 -0.213 12.978
1807. CX(31) + SX(309) ⇔ CHOX2(61) + C2HOX(618) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -70.30
S298 (cal/mol*K) = 4.16
G298 (kcal/mol) = -71.54
! Template reaction: Surface_Abstraction ! Flux pairs: SX(309), C2HOX(618); CX(31), CHOX2(61); ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CX(31)+SX(309)=CHOX2(61)+C2HOX(618) 2.430000e+21 -0.312 28.418
1808. O*(11) + SX(664) ⇔ CHOX2(61) + C2HOX(618) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -53.97
S298 (cal/mol*K) = -8.66
G298 (kcal/mol) = -51.39
! Template reaction: Surface_Abstraction ! Flux pairs: SX(664), CHOX2(61); O*(11), C2HOX(618); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(664)=CHOX2(61)+C2HOX(618) 3.298000e+21 0.000 0.000
1809. CHX(32) + SX(279) ⇔ CHOX2(61) + C2HOX(618) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -48.74
S298 (cal/mol*K) = 5.19
G298 (kcal/mol) = -50.28
! Template reaction: Surface_Abstraction ! Flux pairs: SX(279), CHOX2(61); CHX(32), C2HOX(618); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CHX(32)+SX(279)=CHOX2(61)+C2HOX(618) 4.400000e+22 0.101 10.134
1810. SX(665) ⇔ CHOX2(61) + C2HOX(618) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -171.72
S298 (cal/mol*K) = -10.76
G298 (kcal/mol) = -168.52
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(665), C2HOX(618); SX(665), CHOX2(61); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(665)=CHOX2(61)+C2HOX(618) 8.960000e+10 0.422 0.000
1811. X(1) + SX(666) ⇔ CHOX2(61) + C2HOX(618) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -165.93
S298 (cal/mol*K) = -9.55
G298 (kcal/mol) = -163.09
! Template reaction: Surface_Dissociation ! Flux pairs: SX(666), CHOX2(61); SX(666), C2HOX(618); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(666)=CHOX2(61)+C2HOX(618) 1.460000e+24 -0.213 12.978
1812. O*(11) + SX(667) ⇔ SX(53) + C2HOX(618) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -105.58
S298 (cal/mol*K) = 2.82
G298 (kcal/mol) = -106.42
! Template reaction: Surface_Abstraction ! Flux pairs: SX(667), SX(53); O*(11), C2HOX(618); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(667)=SX(53)+C2HOX(618) 3.298000e+21 0.000 0.000
1813. CHOX2(61) + SX(417) ⇔ SX(53) + C2HOX(618) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -97.54
S298 (cal/mol*K) = -10.65
G298 (kcal/mol) = -94.36
! Template reaction: Surface_Abstraction ! Flux pairs: SX(417), SX(53); CHOX2(61), C2HOX(618); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CHOX2(61)+SX(417)=SX(53)+C2HOX(618) 1.390000e+21 0.101 4.541
1814. CH2OX(176) + SX(279) ⇔ SX(53) + C2HOX(618) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -81.19
S298 (cal/mol*K) = -0.70
G298 (kcal/mol) = -80.98
! Template reaction: Surface_Abstraction ! Flux pairs: SX(279), SX(53); CH2OX(176), C2HOX(618); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CH2OX(176)+SX(279)=SX(53)+C2HOX(618) 1.390000e+21 0.101 4.541
1815. X(1) + SX(668) ⇔ SX(53) + C2HOX(618) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -109.29
S298 (cal/mol*K) = -14.91
G298 (kcal/mol) = -104.84
! Template reaction: Surface_Dissociation ! Flux pairs: SX(668), SX(53); SX(668), C2HOX(618); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(668)=SX(53)+C2HOX(618) 7.359755e+22 -0.106 6.489
1816. X(1) + SX(669) ⇔ SX(53) + C2HOX(618) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -132.70
S298 (cal/mol*K) = -12.89
G298 (kcal/mol) = -128.86
! Template reaction: Surface_Dissociation ! Flux pairs: SX(669), SX(53); SX(669), C2HOX(618); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(669)=SX(53)+C2HOX(618) 1.460000e+24 -0.213 12.978
1817. CX(31) + SX(374) ⇔ HOCOX(62) + C2HOX(618) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -1.31
S298 (cal/mol*K) = 6.77
G298 (kcal/mol) = -3.33
! Template reaction: Surface_Abstraction ! Flux pairs: SX(374), C2HOX(618); CX(31), HOCOX(62); ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CX(31)+SX(374)=HOCOX(62)+C2HOX(618) 2.430000e+21 -0.312 28.418
1818. O*(11) + SX(670) ⇔ HOCOX(62) + C2HOX(618) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -67.25
S298 (cal/mol*K) = -0.23
G298 (kcal/mol) = -67.18
! Template reaction: Surface_Abstraction ! Flux pairs: SX(670), HOCOX(62); O*(11), C2HOX(618); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(670)=HOCOX(62)+C2HOX(618) 3.298000e+21 0.000 0.000
1819. COX(60) + SX(417) ⇔ HOCOX(62) + C2HOX(618) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -38.17
S298 (cal/mol*K) = -3.44
G298 (kcal/mol) = -37.15
! Template reaction: Surface_Abstraction ! Flux pairs: SX(417), HOCOX(62); COX(60), C2HOX(618); ! Estimated using template [C#*;Donating] for rate rule [C#*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction COX(60)+SX(417)=HOCOX(62)+C2HOX(618) 4.400000e+22 0.101 10.134
1820. CHOX(175) + SX(279) ⇔ HOCOX(62) + C2HOX(618) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -25.37
S298 (cal/mol*K) = 4.08
G298 (kcal/mol) = -26.59
! Template reaction: Surface_Abstraction ! Flux pairs: SX(279), HOCOX(62); CHOX(175), C2HOX(618); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CHOX(175)+SX(279)=HOCOX(62)+C2HOX(618) 4.400000e+22 0.101 10.134
1821. SX(671) ⇔ HOCOX(62) + C2HOX(618) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -165.28
S298 (cal/mol*K) = -10.72
G298 (kcal/mol) = -162.09
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(671), C2HOX(618); SX(671), HOCOX(62); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(671)=HOCOX(62)+C2HOX(618) 8.960000e+10 0.422 0.000
1822. X(1) + SX(672) ⇔ HOCOX(62) + C2HOX(618) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -150.78
S298 (cal/mol*K) = -6.85
G298 (kcal/mol) = -148.74
! Template reaction: Surface_Dissociation ! Flux pairs: SX(672), HOCOX(62); SX(672), C2HOX(618); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(672)=HOCOX(62)+C2HOX(618) 1.460000e+24 -0.213 12.978
1824. CHX(32) + SX(417) ⇔ CH2OX(176) + C2HOX(618) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -65.08
S298 (cal/mol*K) = -4.77
G298 (kcal/mol) = -63.66
! Template reaction: Surface_Abstraction ! Flux pairs: SX(417), CH2OX(176); CHX(32), C2HOX(618); ! Estimated using template [C#*;Donating] for rate rule [C#*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CHX(32)+SX(417)=CH2OX(176)+C2HOX(618) 4.400000e+22 0.101 10.134
1825. SX(667) ⇔ CH2OX(176) + C2HOX(618) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -65.79
S298 (cal/mol*K) = 6.64
G298 (kcal/mol) = -67.77
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(667), C2HOX(618); SX(667), CH2OX(176); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(667)=CH2OX(176)+C2HOX(618) 8.960000e+10 0.422 0.000
1826. CX(31) + SX(417) ⇔ CHOX(175) + C2HOX(618) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -93.15
S298 (cal/mol*K) = -8.05
G298 (kcal/mol) = -90.75
! Template reaction: Surface_Abstraction ! Flux pairs: SX(417), C2HOX(618); CX(31), CHOX(175); ! Estimated using template [C$*;Donating] for rate rule [C$*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CX(31)+SX(417)=CHOX(175)+C2HOX(618) 2.430000e+21 -0.312 28.418 DUPLICATE
1827. CX(31) + SX(417) ⇔ CHOX(175) + C2HOX(618) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -93.15
S298 (cal/mol*K) = -8.05
G298 (kcal/mol) = -90.75
! Template reaction: Surface_Abstraction ! Flux pairs: SX(417), CHOX(175); CX(31), C2HOX(618); ! Estimated using template [C$*;Donating] for rate rule [C$*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CX(31)+SX(417)=CHOX(175)+C2HOX(618) 2.430000e+21 -0.312 28.418 DUPLICATE
1828. SX(670) ⇔ CHOX(175) + C2HOX(618) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -83.28
S298 (cal/mol*K) = -1.18
G298 (kcal/mol) = -82.93
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(670), C2HOX(618); SX(670), CHOX(175); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(670)=CHOX(175)+C2HOX(618) 8.960000e+10 0.422 0.000
1829. CH2X(63) + SX(417) ⇔ CH3OX(46) + C2HOX(618) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -89.05
S298 (cal/mol*K) = -4.80
G298 (kcal/mol) = -87.62
! Template reaction: Surface_Abstraction ! Flux pairs: SX(417), CH3OX(46); CH2X(63), C2HOX(618); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CH2X(63)+SX(417)=CH3OX(46)+C2HOX(618) 1.390000e+21 0.101 4.541
1830. X(1) + SX(657) ⇔ CH3OX(46) + C2HOX(618) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -48.63
S298 (cal/mol*K) = -1.72
G298 (kcal/mol) = -48.12
! Template reaction: Surface_Dissociation ! Flux pairs: SX(657), CH3OX(46); SX(657), C2HOX(618); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(657)=CH3OX(46)+C2HOX(618) 7.359755e+22 -0.106 6.489
1833. SX(664) ⇔ CHX(32) + C2HOX(618) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -46.63
S298 (cal/mol*K) = -10.72
G298 (kcal/mol) = -43.44
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(664), C2HOX(618); SX(664), CHX(32); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(664)=CHX(32)+C2HOX(618) 8.960000e+10 0.422 0.000
1835. SX(673) ⇔ CH2X(63) + C2HOX(618) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -35.52
S298 (cal/mol*K) = 8.59
G298 (kcal/mol) = -38.08
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(673), C2HOX(618); SX(673), CH2X(63); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(673)=CH2X(63)+C2HOX(618) 8.960000e+10 0.422 0.000
1836. X(1) + SX(655) ⇔ CH3X(55) + C2HOX(618) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -38.36
S298 (cal/mol*K) = 5.53
G298 (kcal/mol) = -40.00
! Template reaction: Surface_Dissociation ! Flux pairs: SX(655), CH3X(55); SX(655), C2HOX(618); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(655)=CH3X(55)+C2HOX(618) 7.359755e+22 -0.106 6.489
1837. CH2X(63) + SX(653) ⇔ C2HOX(618) + SX(57) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -55.94
S298 (cal/mol*K) = 1.29
G298 (kcal/mol) = -56.33
! Template reaction: Surface_Abstraction ! Flux pairs: SX(653), SX(57); CH2X(63), C2HOX(618); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CH2X(63)+SX(653)=C2HOX(618)+SX(57) 1.390000e+21 0.101 4.541
1838. SX(438) + SX(205) ⇔ C2HOX(618) + SX(57) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -58.77
S298 (cal/mol*K) = 0.33
G298 (kcal/mol) = -58.87
! Template reaction: Surface_Abstraction ! Flux pairs: SX(438), SX(57); SX(205), C2HOX(618); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction SX(438)+SX(205)=C2HOX(618)+SX(57) 1.390000e+21 0.101 4.541
1839. X(1) + SX(674) ⇔ C2HOX(618) + SX(57) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -26.72
S298 (cal/mol*K) = 0.24
G298 (kcal/mol) = -26.79
! Template reaction: Surface_Dissociation ! Flux pairs: SX(674), SX(57); SX(674), C2HOX(618); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(674)=C2HOX(618)+SX(57) 7.359755e+22 -0.106 6.489
1840. SX(205) + SX(656) ⇔ C2HOX(618) + SX(166) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -97.15
S298 (cal/mol*K) = 6.57
G298 (kcal/mol) = -99.10
! Template reaction: Surface_Abstraction ! Flux pairs: SX(656), SX(166); SX(205), C2HOX(618); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction SX(205)+SX(656)=C2HOX(618)+SX(166) 1.390000e+21 0.101 4.541
1841. SX(441) + SX(653) ⇔ C2HOX(618) + SX(166) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -104.03
S298 (cal/mol*K) = 4.23
G298 (kcal/mol) = -105.29
! Template reaction: Surface_Abstraction ! Flux pairs: SX(653), SX(166); SX(441), C2HOX(618); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction SX(441)+SX(653)=C2HOX(618)+SX(166) 1.390000e+21 0.101 4.541
1842. SX(438) + SX(500) ⇔ C2HOX(618) + SX(166) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -30.47
S298 (cal/mol*K) = 16.32
G298 (kcal/mol) = -35.34
! Template reaction: Surface_Abstraction ! Flux pairs: SX(438), SX(166); SX(500), C2HOX(618); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction SX(438)+SX(500)=C2HOX(618)+SX(166) 1.390000e+21 0.101 4.541
1843. X(1) + SX(675) ⇔ C2HOX(618) + SX(166) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -22.93
S298 (cal/mol*K) = 7.44
G298 (kcal/mol) = -25.14
! Template reaction: Surface_Dissociation ! Flux pairs: SX(675), SX(166); SX(675), C2HOX(618); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(675)=C2HOX(618)+SX(166) 7.359755e+22 -0.106 6.489
1844. CH2X(63) + SX(658) ⇔ C2HOX(618) + SX(222) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -50.81
S298 (cal/mol*K) = 5.65
G298 (kcal/mol) = -52.50
! Template reaction: Surface_Abstraction ! Flux pairs: SX(658), SX(222); CH2X(63), C2HOX(618); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CH2X(63)+SX(658)=C2HOX(618)+SX(222) 1.390000e+21 0.101 4.541
1845. SX(438) + SX(434) ⇔ C2HOX(618) + SX(222) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -60.37
S298 (cal/mol*K) = 1.95
G298 (kcal/mol) = -60.95
! Template reaction: Surface_Abstraction ! Flux pairs: SX(438), SX(222); SX(434), C2HOX(618); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction SX(438)+SX(434)=C2HOX(618)+SX(222) 1.390000e+21 0.101 4.541
1846. X(1) + SX(676) ⇔ C2HOX(618) + SX(222) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -28.02
S298 (cal/mol*K) = 1.64
G298 (kcal/mol) = -28.51
! Template reaction: Surface_Dissociation ! Flux pairs: SX(676), SX(222); SX(676), C2HOX(618); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(676)=C2HOX(618)+SX(222) 7.359755e+22 -0.106 6.489
1847. CH2OX(176) + SX(417) ⇔ CH3O2X(49) + C2HOX(618) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -58.88
S298 (cal/mol*K) = 3.61
G298 (kcal/mol) = -59.95
! Template reaction: Surface_Abstraction ! Flux pairs: SX(417), CH3O2X(49); CH2OX(176), C2HOX(618); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CH2OX(176)+SX(417)=CH3O2X(49)+C2HOX(618) 1.390000e+21 0.101 4.541
1848. SX(177) + SX(438) ⇔ CH3O2X(49) + C2HOX(618) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -30.47
S298 (cal/mol*K) = 16.32
G298 (kcal/mol) = -35.34
! Template reaction: Surface_Abstraction ! Flux pairs: SX(438), CH3O2X(49); SX(177), C2HOX(618); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction SX(177)+SX(438)=CH3O2X(49)+C2HOX(618) 1.390000e+21 0.101 4.541
1849. X(1) + SX(677) ⇔ CH3O2X(49) + C2HOX(618) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -20.36
S298 (cal/mol*K) = 7.97
G298 (kcal/mol) = -22.74
! Template reaction: Surface_Dissociation ! Flux pairs: SX(677), CH3O2X(49); SX(677), C2HOX(618); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(677)=CH3O2X(49)+C2HOX(618) 7.359755e+22 -0.106 6.489
1851. CH4X(472) + C2HOX(618) ⇔ H*(10) + SX(655) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+7.4+10.5+12.2
SurfaceArrhenius(A=(4.14787e+13,'m^2/(mol*s)'), n=0.936633, Ea=(173.72,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW Ea raised from 171.9 to 173.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 41.09
S298 (cal/mol*K) = -28.26
G298 (kcal/mol) = 49.52
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW ! Ea raised from 171.9 to 173.7 kJ/mol to match endothermicity of reaction. CH4X(472)+C2HOX(618)=H*(10)+SX(655) 4.147872e+17 0.937 41.520
1852. O*(11) + SX(673) ⇔ CH2OX2(52) + C2HOX(618) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -42.91
S298 (cal/mol*K) = 12.71
G298 (kcal/mol) = -46.70
! Template reaction: Surface_Abstraction ! Flux pairs: SX(673), CH2OX2(52); O*(11), C2HOX(618); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(673)=CH2OX2(52)+C2HOX(618) 3.298000e+21 0.000 0.000
1853. CH2X(63) + SX(279) ⇔ CH2OX2(52) + C2HOX(618) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -48.79
S298 (cal/mol*K) = 7.25
G298 (kcal/mol) = -50.95
! Template reaction: Surface_Abstraction ! Flux pairs: SX(279), CH2OX2(52); CH2X(63), C2HOX(618); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CH2X(63)+SX(279)=CH2OX2(52)+C2HOX(618) 1.390000e+21 0.101 4.541
1854. X(1) + SX(678) ⇔ CH2OX2(52) + C2HOX(618) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -74.98
S298 (cal/mol*K) = -6.88
G298 (kcal/mol) = -72.93
! Template reaction: Surface_Dissociation ! Flux pairs: SX(678), CH2OX2(52); SX(678), C2HOX(618); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(678)=CH2OX2(52)+C2HOX(618) 7.359755e+22 -0.106 6.489
1855. X(1) + SX(679) ⇔ CH2OX2(52) + C2HOX(618) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -95.27
S298 (cal/mol*K) = -8.77
G298 (kcal/mol) = -92.66
! Template reaction: Surface_Dissociation ! Flux pairs: SX(679), CH2OX2(52); SX(679), C2HOX(618); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(679)=CH2OX2(52)+C2HOX(618) 1.460000e+24 -0.213 12.978
1856. CX(31) + SX(621) ⇔ C2HOX(618) + SX(438) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -42.16
S298 (cal/mol*K) = -0.18
G298 (kcal/mol) = -42.11
! Template reaction: Surface_Abstraction ! Flux pairs: SX(621), C2HOX(618); CX(31), SX(438); ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(31)+SX(621)=C2HOX(618)+SX(438) 4.860000e+21 -0.312 28.418
1857. CHX(32) + SX(652) ⇔ C2HOX(618) + SX(438) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -26.37
S298 (cal/mol*K) = 10.64
G298 (kcal/mol) = -29.54
! Template reaction: Surface_Abstraction ! Flux pairs: SX(652), SX(438); CHX(32), C2HOX(618); ! Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CHX(32)+SX(652)=C2HOX(618)+SX(438) 8.800000e+22 0.101 10.134
1858. SX(680) ⇔ C2HOX(618) + SX(438) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -39.58
S298 (cal/mol*K) = 14.36
G298 (kcal/mol) = -43.86
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(680), C2HOX(618); SX(680), SX(438); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(680)=C2HOX(618)+SX(438) 8.960000e+10 0.422 0.000
1859. CX(31) + SX(652) ⇔ C2HOX(618) + C2HOX(618) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -54.87
S298 (cal/mol*K) = 12.44
G298 (kcal/mol) = -58.58
! Template reaction: Surface_Abstraction ! Flux pairs: SX(652), C2HOX(618); CX(31), C2HOX(618); ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(31)+SX(652)=C2HOX(618)+C2HOX(618) 4.860000e+21 -0.312 28.418
1860. SX(681) ⇔ C2HOX(618) + C2HOX(618) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -58.20
S298 (cal/mol*K) = -4.63
G298 (kcal/mol) = -56.82
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(681), C2HOX(618); SX(681), C2HOX(618); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(681)=C2HOX(618)+C2HOX(618) 8.960000e+10 0.422 0.000
1861. X(1) + C2H3O(682) ⇔ SX(449) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -41.64
S298 (cal/mol*K) = -32.73
G298 (kcal/mol) = -31.89
! Template reaction: Surface_Adsorption_Single ! Flux pairs: C2H3O(682), SX(449); X(1), SX(449); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+C2H3O(682)=SX(449) 8.500e-01 0.000 0.000 STICK
1862. H*(10) + C2H2O(683) ⇔ SX(449) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;C=C] for rate rule [*H;C=C] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -19.09
S298 (cal/mol*K) = -29.54
G298 (kcal/mol) = -10.29
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: H*(10), SX(449); C2H2O(683), SX(449); ! Estimated using template [Adsorbate1;C=C] for rate rule [*H;C=C] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+C2H2O(683)=SX(449) 5.000e-02 0.000 17.462 STICK
1865. CO2(4) + SX(449) ⇔ SX(684) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(110.217,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 107.1 to 110.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.60
S298 (cal/mol*K) = -29.85
G298 (kcal/mol) = 34.49
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(684); SX(449), SX(684); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 107.1 to 110.2 kJ/mol to match endothermicity of reaction. CO2(4)+SX(449)=SX(684) 1.000e-01 0.000 26.342 STICK
1866. CO2(4) + SX(449) ⇔ SX(685) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(119.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 115.5 to 119.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.61
S298 (cal/mol*K) = -29.50
G298 (kcal/mol) = 36.40
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(685); SX(449), SX(685); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 115.5 to 119.5 kJ/mol to match endothermicity of reaction. CO2(4)+SX(449)=SX(685) 1.000e-01 0.000 28.550 STICK
1867. CH2O(6) + SX(449) ⇔ SX(686) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(75.2169,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 73.1 to 75.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.29
S298 (cal/mol*K) = -39.64
G298 (kcal/mol) = 29.10
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(686); SX(449), SX(686); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 73.1 to 75.2 kJ/mol to match endothermicity of reaction. CH2O(6)+SX(449)=SX(686) 5.000e-02 0.000 17.977 STICK
1868. CH2O(6) + SX(449) ⇔ SX(687) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -4.41
S298 (cal/mol*K) = -40.51
G298 (kcal/mol) = 7.66
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(687); SX(449), SX(687); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+SX(449)=SX(687) 5.000e-02 0.000 17.462 STICK
1869. HCOOH(7) + SX(449) ⇔ SX(688) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 16.96
S298 (cal/mol*K) = -28.03
G298 (kcal/mol) = 25.31
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(688); SX(449), SX(688); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+SX(449)=SX(688) 5.000e-02 0.000 17.462 STICK
1870. HCOOH(7) + SX(449) ⇔ SX(689) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(77.4667,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 75.8 to 77.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.12
S298 (cal/mol*K) = -32.02
G298 (kcal/mol) = 27.66
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(689); SX(449), SX(689); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 75.8 to 77.5 kJ/mol to match endothermicity of reaction. HCOOH(7)+SX(449)=SX(689) 5.000e-02 0.000 18.515 STICK
1871. SX(449) + HCOOCH3(9) ⇔ SX(690) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(75.2862,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 74.3 to 75.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.77
S298 (cal/mol*K) = -30.02
G298 (kcal/mol) = 26.71
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(690); SX(449), SX(690); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 74.3 to 75.3 kJ/mol to match endothermicity of reaction. SX(449)+HCOOCH3(9)=SX(690) 5.000e-02 0.000 17.994 STICK
1872. SX(449) + HCOOCH3(9) ⇔ SX(691) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(80.4765,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 79.2 to 80.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.93
S298 (cal/mol*K) = -34.01
G298 (kcal/mol) = 29.07
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(691); SX(449), SX(691); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 79.2 to 80.5 kJ/mol to match endothermicity of reaction. SX(449)+HCOOCH3(9)=SX(691) 5.000e-02 0.000 19.234 STICK
1873. X(1) + X(1) + C2H4O(467) ⇔ H*(10) + SX(449) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.024, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 1.5 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -4.06
S298 (cal/mol*K) = -32.83
G298 (kcal/mol) = 5.72
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O(467), H*(10); C2H4O(467), SX(449); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 1.5 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H4O(467)=H*(10)+SX(449) 2.400e-02 0.000 0.000 STICK
1874. X(1) + SX(122) ⇔ O*(11) + SX(449) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.2+14.6+15.4+15.8
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(45.3481,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -31.98
S298 (cal/mol*K) = 2.97
G298 (kcal/mol) = -32.86
! Template reaction: Surface_Dissociation ! Flux pairs: SX(122), SX(449); SX(122), O*(11); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(122)=O*(11)+SX(449) 8.733000e+20 0.000 10.838
1875. X(1) + X(1) + C2H4O2(70) ⇔ OH*(12) + SX(449) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(4.18386,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 4.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 1.58
S298 (cal/mol*K) = -30.85
G298 (kcal/mol) = 10.77
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O2(70), SX(449); C2H4O2(70), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 4.2 kJ/mol to match endothermicity of reaction. X(1)+X(1)+C2H4O2(70)=OH*(12)+SX(449) 8.000e-03 0.000 1.000 STICK
1876. CH2X(63) + SX(192) ⇔ CO*(14) + SX(449) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -49.70
S298 (cal/mol*K) = 3.30
G298 (kcal/mol) = -50.69
! Template reaction: Surface_Abstraction ! Flux pairs: SX(192), SX(449); CH2X(63), CO*(14); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2X(63)+SX(192)=CO*(14)+SX(449) 1.390000e+21 0.101 4.541
1877. X(1) + SX(692) ⇔ CO*(14) + SX(449) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -41.65
S298 (cal/mol*K) = -4.08
G298 (kcal/mol) = -40.43
! Template reaction: Surface_Dissociation ! Flux pairs: SX(692), SX(449); SX(692), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(692)=CO*(14)+SX(449) 7.359755e+22 -0.106 6.489
1878. CO*(14) + SX(449) ⇔ X(1) + SX(693) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.0-6.7+1.4+5.4
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(464.698,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 464.0 to 464.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 110.90
S298 (cal/mol*K) = -40.90
G298 (kcal/mol) = 123.09
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(449), SX(693); CO*(14), SX(693); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 464.0 to 464.7 kJ/mol to match endothermicity of reaction. CO*(14)+SX(449)=X(1)+SX(693) 3.799000e+21 0.000 111.065
1879. CO2*(15) + SX(449) ⇔ X(1) + SX(684) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.3+13.7+15.2+15.9
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(83.9422,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 19.13
S298 (cal/mol*K) = -7.32
G298 (kcal/mol) = 21.31
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(449), SX(684); CO2*(15), SX(684); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+SX(449)=X(1)+SX(684) 1.243000e+22 0.000 20.063
1880. CO2*(15) + SX(449) ⇔ X(1) + SX(685) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+7.5+10.7+12.3
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(188.317,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 21.14
S298 (cal/mol*K) = -6.97
G298 (kcal/mol) = 23.21
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(449), SX(685); CO2*(15), SX(685); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+SX(449)=X(1)+SX(685) 7.849146e+22 -0.517 45.009
1881. CO2*(15) + SX(449) ⇔ CH2X(63) + C2HO3X(95) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.5+7.5+10.5+12.0
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(173.151,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 171.7 to 173.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 41.04
S298 (cal/mol*K) = -11.43
G298 (kcal/mol) = 44.44
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 171.7 to 173.2 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(449)=CH2X(63)+C2HO3X(95) 3.628000e+20 0.000 41.384
1883. CO2*(15) + SX(449) ⇔ CH2X(63) + C2HO3X(96) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.4+12.5+13.8+14.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(78.0559,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 75.2 to 78.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.98
S298 (cal/mol*K) = -8.08
G298 (kcal/mol) = 20.39
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 75.2 to 78.1 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(449)=CH2X(63)+C2HO3X(96) 3.628000e+20 0.000 18.656
1885. X(1) + X(1) + S(694) ⇔ HCO*(16) + SX(449) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.032, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -29.46
S298 (cal/mol*K) = -31.82
G298 (kcal/mol) = -19.98
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(694), SX(449); S(694), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(694)=HCO*(16)+SX(449) 3.200e-02 0.000 0.000 STICK
1886. HCO*(16) + SX(449) ⇔ X(1) + SX(695) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.2+0.3+5.9+8.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(316.676,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 75.69
S298 (cal/mol*K) = -5.49
G298 (kcal/mol) = 77.32
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(449), SX(695); HCO*(16), SX(695); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+SX(449)=X(1)+SX(695) 7.620000e+20 0.000 75.687
1887. X(1) + X(1) + C3H4O3(71) ⇔ HCOO*(17) + SX(449) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(22.3724,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 22.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 6.84
S298 (cal/mol*K) = -26.49
G298 (kcal/mol) = 14.74
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C3H4O3(71), SX(449); C3H4O3(71), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 22.4 kJ/mol to match endothermicity of reaction. X(1)+X(1)+C3H4O3(71)=HCOO*(17)+SX(449) 8.000e-03 0.000 5.347 STICK
1888. X(1) + X(1) + S(696) ⇔ COOH*(18) + SX(449) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(3.67497,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 3.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 1.77
S298 (cal/mol*K) = -28.06
G298 (kcal/mol) = 10.14
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(696), SX(449); S(696), COOH*(18); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 3.7 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(696)=COOH*(18)+SX(449) 1.600e-02 0.000 0.878 STICK
1889. COOH*(18) + SX(449) ⇔ X(1) + SX(697) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+9.3+11.8+13.1
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(145.466,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 142.2 to 145.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 33.98
S298 (cal/mol*K) = -15.31
G298 (kcal/mol) = 38.54
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(449), SX(697); COOH*(18), SX(697); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 142.2 to 145.5 kJ/mol to match endothermicity of reaction. COOH*(18)+SX(449)=X(1)+SX(697) 7.620000e+20 0.000 34.767
1890. CH2O*(19) + SX(449) ⇔ X(1) + SX(686) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+11.9+14.1+15.2
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(125.843,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 124.6 to 125.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 29.78
S298 (cal/mol*K) = -20.18
G298 (kcal/mol) = 35.79
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(449), SX(686); CH2O*(19), SX(686); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 124.6 to 125.8 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(449)=X(1)+SX(686) 3.061600e+22 0.000 30.077
1891. CH2O*(19) + SX(449) ⇔ X(1) + SX(687) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 8.07
S298 (cal/mol*K) = -21.04
G298 (kcal/mol) = 14.34
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(449), SX(687); CH2O*(19), SX(687); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(19)+SX(449)=X(1)+SX(687) 3.234000e+23 0.000 18.910
1892. CH2O*(19) + SX(449) ⇔ CH2X(63) + SX(122) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+8.1+10.8+12.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(156.665,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 156.3 to 156.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 37.34
S298 (cal/mol*K) = -27.67
G298 (kcal/mol) = 45.59
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 156.3 to 156.7 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(449)=CH2X(63)+SX(122) 1.814000e+20 0.000 37.444
1896. X(1) + X(1) + S(698) ⇔ CH3O*(20) + SX(449) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -7.23
S298 (cal/mol*K) = -34.39
G298 (kcal/mol) = 3.02
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(698), SX(449); S(698), CH3O*(20); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(698)=CH3O*(20)+SX(449) 8.000e-03 0.000 0.000 STICK
1897. X(1) + X(1) + S(541) ⇔ CH3O2*(21) + SX(449) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = 0.78
S298 (cal/mol*K) = -26.05
G298 (kcal/mol) = 8.54
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(541), SX(449); S(541), CH3O2*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(541)=CH3O2*(21)+SX(449) 8.000e-03 0.000 0.000 STICK
1898. CO2X(51) + SX(449) ⇔ X(1) + SX(699) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.7+1.6+6.7+9.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(292.808,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 289.7 to 292.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 69.25
S298 (cal/mol*K) = 3.23
G298 (kcal/mol) = 68.28
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(449), SX(699); CO2X(51), SX(699); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 289.7 to 292.8 kJ/mol to match endothermicity of reaction. CO2X(51)+SX(449)=X(1)+SX(699) 7.620000e+20 0.000 69.983
1899. CH2X(63) + SX(279) ⇔ COX(60) + SX(449) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -48.78
S298 (cal/mol*K) = 4.39
G298 (kcal/mol) = -50.09
! Template reaction: Surface_Abstraction ! Flux pairs: SX(279), SX(449); CH2X(63), COX(60); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2X(63)+SX(279)=COX(60)+SX(449) 1.390000e+21 0.101 4.541
1900. X(1) + SX(700) ⇔ COX(60) + SX(449) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -40.72
S298 (cal/mol*K) = -2.98
G298 (kcal/mol) = -39.83
! Template reaction: Surface_Dissociation ! Flux pairs: SX(700), SX(449); SX(700), COX(60); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(700)=COX(60)+SX(449) 7.359755e+22 -0.106 6.489
1901. CH2X(63) + SX(309) ⇔ CHOX2(61) + SX(449) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -38.73
S298 (cal/mol*K) = 9.08
G298 (kcal/mol) = -41.44
! Template reaction: Surface_Abstraction ! Flux pairs: SX(309), SX(449); CH2X(63), CHOX2(61); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2X(63)+SX(309)=CHOX2(61)+SX(449) 1.390000e+21 0.101 4.541
1902. X(1) + SX(701) ⇔ CHOX2(61) + SX(449) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -28.12
S298 (cal/mol*K) = 0.64
G298 (kcal/mol) = -28.31
! Template reaction: Surface_Dissociation ! Flux pairs: SX(701), SX(449); SX(701), CHOX2(61); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(701)=CHOX2(61)+SX(449) 7.359755e+22 -0.106 6.489
1903. HOCOX(62) + SX(449) ⇔ CH2X(63) + SX(374) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -30.25
S298 (cal/mol*K) = -11.69
G298 (kcal/mol) = -26.77
! Template reaction: Surface_Abstraction ! Flux pairs: SX(449), SX(374); HOCOX(62), CH2X(63); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HOCOX(62)+SX(449)=CH2X(63)+SX(374) 1.390000e+21 0.101 4.541
1904. X(1) + SX(702) ⇔ HOCOX(62) + SX(449) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+9.1+12.2+13.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(181.642,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 43.41
S298 (cal/mol*K) = 4.67
G298 (kcal/mol) = 42.02
! Template reaction: Surface_Dissociation ! Flux pairs: SX(702), SX(449); SX(702), HOCOX(62); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(702)=HOCOX(62)+SX(449) 7.359755e+22 -0.106 43.413
1906. X(1) + SX(703) ⇔ CH2OX(176) + SX(449) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -4.05
S298 (cal/mol*K) = 0.06
G298 (kcal/mol) = -4.07
! Template reaction: Surface_Dissociation ! Flux pairs: SX(703), SX(449); SX(703), CH2OX(176); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(703)=CH2OX(176)+SX(449) 7.359755e+22 -0.106 6.489
1907. CH2X(63) + SX(417) ⇔ CHOX(175) + SX(449) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -61.58
S298 (cal/mol*K) = -3.13
G298 (kcal/mol) = -60.65
! Template reaction: Surface_Abstraction ! Flux pairs: SX(417), SX(449); CH2X(63), CHOX(175); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2X(63)+SX(417)=CHOX(175)+SX(449) 1.390000e+21 0.101 4.541
1908. X(1) + SX(704) ⇔ CHOX(175) + SX(449) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -67.44
S298 (cal/mol*K) = -2.70
G298 (kcal/mol) = -66.63
! Template reaction: Surface_Dissociation ! Flux pairs: SX(704), SX(449); SX(704), CHOX(175); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(704)=CHOX(175)+SX(449) 7.359755e+22 -0.106 6.489
1909. X(1) + X(1) + S(705) ⇔ CH3OX(46) + SX(449) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -23.11
S298 (cal/mol*K) = -37.79
G298 (kcal/mol) = -11.85
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(705), SX(449); S(705), CH3OX(46); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(705)=CH3OX(46)+SX(449) 1.600e-02 0.000 0.000 STICK
1912. X(1) + SX(706) ⇔ CHX(32) + SX(449) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -22.10
S298 (cal/mol*K) = -0.06
G298 (kcal/mol) = -22.08
! Template reaction: Surface_Dissociation ! Flux pairs: SX(706), SX(449); SX(706), CHX(32); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(706)=CHX(32)+SX(449) 7.359755e+22 -0.106 6.489
1913. X(1) + SX(707) ⇔ CH2X(63) + SX(449) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -2.71
S298 (cal/mol*K) = 0.52
G298 (kcal/mol) = -2.86
! Template reaction: Surface_Dissociation ! Flux pairs: SX(707), SX(449); SX(707), CH2X(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(707)=CH2X(63)+SX(449) 7.359755e+22 -0.106 6.489
1914. X(1) + X(1) + C3H6O(708) ⇔ CH3X(55) + SX(449) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -3.12
S298 (cal/mol*K) = -30.57
G298 (kcal/mol) = 5.99
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C3H6O(708), SX(449); C3H6O(708), CH3X(55); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C3H6O(708)=CH3X(55)+SX(449) 1.600e-02 0.000 0.000 STICK
1915. X(1) + X(1) + S(709) ⇔ SX(449) + SX(57) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -1.20
S298 (cal/mol*K) = -35.83
G298 (kcal/mol) = 9.47
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(709), SX(449); S(709), SX(57); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(709)=SX(449)+SX(57) 1.600e-02 0.000 0.000 STICK
1916. X(1) + X(1) + S(710) ⇔ SX(449) + SX(166) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(1.18417,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 1.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 1.15
S298 (cal/mol*K) = -29.43
G298 (kcal/mol) = 9.92
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(710), SX(449); S(710), SX(166); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 1.2 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(710)=SX(449)+SX(166) 1.600e-02 0.000 0.283 STICK
1917. X(1) + X(1) + S(711) ⇔ SX(449) + SX(222) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -2.51
S298 (cal/mol*K) = -34.44
G298 (kcal/mol) = 7.76
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(711), SX(449); S(711), SX(222); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(711)=SX(449)+SX(222) 1.600e-02 0.000 0.000 STICK
1918. X(1) + X(1) + S(712) ⇔ CH3O2X(49) + SX(449) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(10.7827,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 10.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 3.71
S298 (cal/mol*K) = -28.90
G298 (kcal/mol) = 12.33
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(712), SX(449); S(712), CH3O2X(49); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 10.8 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(712)=CH3O2X(49)+SX(449) 1.600e-02 0.000 2.577 STICK
1919. CH2X(63) + SX(621) ⇔ SX(438) + SX(449) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -10.60
S298 (cal/mol*K) = 4.74
G298 (kcal/mol) = -12.01
! Template reaction: Surface_Abstraction ! Flux pairs: SX(621), SX(449); CH2X(63), SX(438); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2X(63)+SX(621)=SX(438)+SX(449) 2.780000e+21 0.101 4.541
1920. X(1) + SX(713) ⇔ SX(438) + SX(449) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -8.61
S298 (cal/mol*K) = 9.80
G298 (kcal/mol) = -11.53
! Template reaction: Surface_Dissociation ! Flux pairs: SX(713), SX(449); SX(713), SX(438); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(713)=SX(438)+SX(449) 7.359755e+22 -0.106 6.489
1921. CH2X(63) + SX(652) ⇔ C2HOX(618) + SX(449) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -23.30
S298 (cal/mol*K) = 17.36
G298 (kcal/mol) = -28.47
! Template reaction: Surface_Abstraction ! Flux pairs: SX(652), SX(449); CH2X(63), C2HOX(618); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2X(63)+SX(652)=C2HOX(618)+SX(449) 2.780000e+21 0.101 4.541
1922. X(1) + SX(714) ⇔ C2HOX(618) + SX(449) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -32.84
S298 (cal/mol*K) = 11.05
G298 (kcal/mol) = -36.13
! Template reaction: Surface_Dissociation ! Flux pairs: SX(714), SX(449); SX(714), C2HOX(618); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(714)=C2HOX(618)+SX(449) 7.359755e+22 -0.106 6.489
1923. X(1) + X(1) + S(715) ⇔ SX(449) + SX(449) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -5.16
S298 (cal/mol*K) = -29.18
G298 (kcal/mol) = 3.53
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(715), SX(449); S(715), SX(449); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(715)=SX(449)+SX(449) 1.600e-02 0.000 0.000 STICK
1924. X(1) + C2H3O(716) ⇔ SX(197) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -40.03
S298 (cal/mol*K) = -36.89
G298 (kcal/mol) = -29.04
! Template reaction: Surface_Adsorption_Single ! Flux pairs: C2H3O(716), SX(197); X(1), SX(197); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+C2H3O(716)=SX(197) 8.500e-01 0.000 0.000 STICK
1925. H*(10) + C2H2O(683) ⇔ SX(197) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;C=C] for rate rule [*H;C=C] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -24.18
S298 (cal/mol*K) = -31.81
G298 (kcal/mol) = -14.70
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: H*(10), SX(197); C2H2O(683), SX(197); ! Estimated using template [Adsorbate1;C=C] for rate rule [*H;C=C] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+C2H2O(683)=SX(197) 5.000e-02 0.000 17.462 STICK
1926. X(1) + SX(197) ⇔ SX(285) Surface_DoubleBond_to_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.2+15.8+16.4+16.7
SurfaceArrhenius(A=(4.27e+15,'m^2/(mol*s)'), n=0.549, Ea=(28.2781,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_DoubleBond_to_Bidentate Ea raised from 27.8 to 28.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 6.64
S298 (cal/mol*K) = -9.03
G298 (kcal/mol) = 9.33
! Template reaction: Surface_DoubleBond_to_Bidentate ! Flux pairs: X(1), SX(285); SX(197), SX(285); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_DoubleBond_to_Bidentate ! Ea raised from 27.8 to 28.3 kJ/mol to match endothermicity of reaction. X(1)+SX(197)=SX(285) 4.270000e+19 0.549 6.759
1927. CO2(4) + SX(197) ⇔ SX(717) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(162.189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 159.3 to 162.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 38.07
S298 (cal/mol*K) = -27.99
G298 (kcal/mol) = 46.41
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(717); SX(197), SX(717); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 159.3 to 162.2 kJ/mol to match endothermicity of reaction. CO2(4)+SX(197)=SX(717) 1.000e-01 0.000 38.764 STICK
1928. CO2(4) + SX(197) ⇔ SX(718) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(74.3814,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 73.1 to 74.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 16.69
S298 (cal/mol*K) = -24.12
G298 (kcal/mol) = 23.88
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(718); SX(197), SX(718); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 73.1 to 74.4 kJ/mol to match endothermicity of reaction. CO2(4)+SX(197)=SX(718) 1.000e-01 0.000 17.778 STICK
1929. CH2O(6) + SX(197) ⇔ SX(719) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(74.0462,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 73.1 to 74.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 16.71
S298 (cal/mol*K) = -41.36
G298 (kcal/mol) = 29.03
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(719); SX(197), SX(719); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 73.1 to 74.0 kJ/mol to match endothermicity of reaction. CH2O(6)+SX(197)=SX(719) 5.000e-02 0.000 17.697 STICK
1930. CH2O(6) + SX(197) ⇔ SX(720) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -25.62
S298 (cal/mol*K) = -41.82
G298 (kcal/mol) = -13.16
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(720); SX(197), SX(720); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+SX(197)=SX(720) 5.000e-02 0.000 17.462 STICK
1931. HCOOH(7) + SX(197) ⇔ SX(721) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(83.5173,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 80.1 to 83.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.15
S298 (cal/mol*K) = -27.48
G298 (kcal/mol) = 27.34
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(721); SX(197), SX(721); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 80.1 to 83.5 kJ/mol to match endothermicity of reaction. HCOOH(7)+SX(197)=SX(721) 5.000e-02 0.000 19.961 STICK
1932. HCOOH(7) + SX(197) ⇔ SX(722) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -6.74
S298 (cal/mol*K) = -31.76
G298 (kcal/mol) = 2.73
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(722); SX(197), SX(722); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+SX(197)=SX(722) 5.000e-02 0.000 17.462 STICK
1933. SX(197) + HCOOCH3(9) ⇔ SX(723) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(86.5271,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 83.5 to 86.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.96
S298 (cal/mol*K) = -29.47
G298 (kcal/mol) = 28.74
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(723); SX(197), SX(723); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 83.5 to 86.5 kJ/mol to match endothermicity of reaction. SX(197)+HCOOCH3(9)=SX(723) 5.000e-02 0.000 20.680 STICK
1934. SX(197) + HCOOCH3(9) ⇔ SX(724) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -5.93
S298 (cal/mol*K) = -33.74
G298 (kcal/mol) = 4.13
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(724); SX(197), SX(724); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond SX(197)+HCOOCH3(9)=SX(724) 5.000e-02 0.000 17.462 STICK
1935. X(1) + X(1) + C2H4O(467) ⇔ H*(10) + SX(197) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -9.15
S298 (cal/mol*K) = -35.11
G298 (kcal/mol) = 1.31
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O(467), H*(10); C2H4O(467), SX(197); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H4O(467)=H*(10)+SX(197) 8.000e-03 0.000 0.000 STICK
1936. H*(10) + SX(197) ⇔ X(1) + SX(419) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+7.0+10.3+11.9
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(189.173,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 29 used for *-C=O;H-* Exact match found for rate rule [*-C=O;H-*] Euclidian distance = 0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 45.21
S298 (cal/mol*K) = -2.58
G298 (kcal/mol) = 45.98
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: H*(10), SX(419); SX(197), SX(419); ! From training reaction 29 used for *-C=O;H-* ! Exact match found for rate rule [*-C=O;H-*] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta H*(10)+SX(197)=X(1)+SX(419) 7.620000e+20 0.000 45.213
1937. X(1) + SX(202) ⇔ O*(11) + SX(197) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.2+14.6+15.4+15.8
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(45.3481,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 3.87
S298 (cal/mol*K) = -3.67
G298 (kcal/mol) = 4.96
! Template reaction: Surface_Dissociation ! Flux pairs: SX(202), SX(197); SX(202), O*(11); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(202)=O*(11)+SX(197) 8.733000e+20 0.000 10.838
1939. OH*(12) + SX(197) ⇔ X(1) + SX(725) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.2+2.3+7.2+9.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(278.226,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 275.1 to 278.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 65.75
S298 (cal/mol*K) = -4.90
G298 (kcal/mol) = 67.21
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), SX(725); SX(197), SX(725); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 275.1 to 278.2 kJ/mol to match endothermicity of reaction. OH*(12)+SX(197)=X(1)+SX(725) 7.620000e+20 0.000 66.498
1940. X(1) + SX(726) ⇔ CO*(14) + SX(197) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -43.32
S298 (cal/mol*K) = -4.62
G298 (kcal/mol) = -41.94
! Template reaction: Surface_Dissociation ! Flux pairs: SX(726), SX(197); SX(726), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(726)=CO*(14)+SX(197) 7.359755e+22 -0.106 6.489
1941. CO*(14) + SX(197) ⇔ X(1) + SX(727) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -46.0-14.2-3.6+1.7
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(608.658,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 607.0 to 608.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 145.07
S298 (cal/mol*K) = -22.79
G298 (kcal/mol) = 151.86
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(197), SX(727); CO*(14), SX(727); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 607.0 to 608.7 kJ/mol to match endothermicity of reaction. CO*(14)+SX(197)=X(1)+SX(727) 3.799000e+21 0.000 145.473
1942. CO2*(15) + SX(197) ⇔ X(1) + SX(717) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+11.0+13.4+14.5
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(135.747,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 132.2 to 135.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.60
S298 (cal/mol*K) = -5.46
G298 (kcal/mol) = 33.23
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(197), SX(717); CO2*(15), SX(717); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 132.2 to 135.7 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(197)=X(1)+SX(717) 1.243000e+22 0.000 32.444
1943. CO2*(15) + SX(197) ⇔ X(1) + SX(718) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+7.5+10.7+12.3
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(188.317,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 10.22
S298 (cal/mol*K) = -1.59
G298 (kcal/mol) = 10.69
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(197), SX(718); CO2*(15), SX(718); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+SX(197)=X(1)+SX(718) 7.849146e+22 -0.517 45.009
1944. CO2*(15) + SX(197) ⇔ CO*(14) + SX(202) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -17.26
S298 (cal/mol*K) = -12.32
G298 (kcal/mol) = -13.59
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(197)=CO*(14)+SX(202) 3.628000e+20 0.000 9.685
1945. CO2*(15) + SX(197) ⇔ CO*(14) + SX(58) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -16.77
S298 (cal/mol*K) = -8.40
G298 (kcal/mol) = -14.27
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(197)=CO*(14)+SX(58) 3.628000e+20 0.000 9.685
1946. X(1) + X(1) + S(728) ⇔ HCO*(16) + SX(197) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -31.47
S298 (cal/mol*K) = -31.94
G298 (kcal/mol) = -21.95
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(728), SX(197); S(728), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(728)=HCO*(16)+SX(197) 1.600e-02 0.000 0.000 STICK
1947. HCO*(16) + SX(197) ⇔ X(1) + SX(729) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.6+5.6+9.4+11.3
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(215.075,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 212.7 to 215.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 50.83
S298 (cal/mol*K) = -5.22
G298 (kcal/mol) = 52.38
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(197), SX(729); HCO*(16), SX(729); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 212.7 to 215.1 kJ/mol to match endothermicity of reaction. HCO*(16)+SX(197)=X(1)+SX(729) 7.620000e+20 0.000 51.404
1948. HCO*(16) + SX(197) ⇔ X(1) + SX(730) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.5+4.7+8.8+10.8
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(233.396,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 231.7 to 233.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 55.37
S298 (cal/mol*K) = -7.33
G298 (kcal/mol) = 57.56
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(730); SX(197), SX(730); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 231.7 to 233.4 kJ/mol to match endothermicity of reaction. HCO*(16)+SX(197)=X(1)+SX(730) 7.620000e+20 0.000 55.783
1949. X(1) + X(1) + S(731) ⇔ HCOO*(17) + SX(197) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(66.2097,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 66.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.50
S298 (cal/mol*K) = -33.45
G298 (kcal/mol) = 27.47
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(731), SX(197); S(731), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 66.2 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(731)=HCOO*(17)+SX(197) 8.000e-03 0.000 15.825 STICK
1950. HCOO*(17) + SX(197) ⇔ X(1) + SX(732) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+9.0+11.6+12.9
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(151.811,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 144.8 to 151.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 34.62
S298 (cal/mol*K) = -14.02
G298 (kcal/mol) = 38.79
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(732); SX(197), SX(732); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 144.8 to 151.8 kJ/mol to match endothermicity of reaction. HCOO*(17)+SX(197)=X(1)+SX(732) 7.620000e+20 0.000 36.284
1951. X(1) + X(1) + S(733) ⇔ COOH*(18) + SX(197) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -1.95
S298 (cal/mol*K) = -27.01
G298 (kcal/mol) = 6.10
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(733), SX(197); S(733), COOH*(18); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(733)=COOH*(18)+SX(197) 1.600e-02 0.000 0.000 STICK
1952. COOH*(18) + SX(197) ⇔ X(1) + SX(734) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+12.3+13.8+14.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(87.8017,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 9.12
S298 (cal/mol*K) = -15.04
G298 (kcal/mol) = 13.60
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(197), SX(734); COOH*(18), SX(734); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta COOH*(18)+SX(197)=X(1)+SX(734) 7.620000e+20 0.000 20.985
1953. COOH*(18) + SX(197) ⇔ X(1) + SX(735) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+9.9+12.3+13.4
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(132.816,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 130.0 to 132.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.07
S298 (cal/mol*K) = -12.33
G298 (kcal/mol) = 34.74
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(735); SX(197), SX(735); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 130.0 to 132.8 kJ/mol to match endothermicity of reaction. COOH*(18)+SX(197)=X(1)+SX(735) 7.620000e+20 0.000 31.744
1954. CH2O*(19) + SX(197) ⇔ X(1) + SX(719) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+12.0+14.1+15.2
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(124.672,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 122.1 to 124.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 29.19
S298 (cal/mol*K) = -21.90
G298 (kcal/mol) = 35.72
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(197), SX(719); CH2O*(19), SX(719); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 122.1 to 124.7 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(197)=X(1)+SX(719) 3.061600e+22 0.000 29.797
1955. CH2O*(19) + SX(197) ⇔ X(1) + SX(720) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -13.14
S298 (cal/mol*K) = -22.35
G298 (kcal/mol) = -6.47
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(197), SX(720); CH2O*(19), SX(720); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(19)+SX(197)=X(1)+SX(720) 3.234000e+23 0.000 18.910
1956. CH2O*(19) + SX(197) ⇔ CO*(14) + SX(219) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -9.78
S298 (cal/mol*K) = -24.16
G298 (kcal/mol) = -2.58
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+SX(197)=CO*(14)+SX(219) 1.814000e+20 0.000 9.685
1957. CH2O*(19) + SX(197) ⇔ CO*(14) + SX(220) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -30.01
S298 (cal/mol*K) = -24.18
G298 (kcal/mol) = -22.81
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+SX(197)=CO*(14)+SX(220) 1.814000e+20 0.000 9.685
1958. X(1) + X(1) + S(736) ⇔ CH3O*(20) + SX(197) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(68.7614,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 68.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.63
S298 (cal/mol*K) = -34.66
G298 (kcal/mol) = 27.96
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(736), SX(197); S(736), CH3O*(20); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 68.8 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(736)=CH3O*(20)+SX(197) 8.000e-03 0.000 16.434 STICK
1959. CH3O*(20) + SX(197) ⇔ X(1) + SX(737) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.1+2.4+7.2+9.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(277.007,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 274.7 to 277.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 65.64
S298 (cal/mol*K) = -4.99
G298 (kcal/mol) = 67.13
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(20), SX(737); SX(197), SX(737); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 274.7 to 277.0 kJ/mol to match endothermicity of reaction. CH3O*(20)+SX(197)=X(1)+SX(737) 7.620000e+20 0.000 66.206
1960. X(1) + X(1) + S(738) ⇔ CH3O2*(21) + SX(197) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(100.375,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 100.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.64
S298 (cal/mol*K) = -26.32
G298 (kcal/mol) = 33.48
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(738), SX(197); S(738), CH3O2*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 100.4 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(738)=CH3O2*(21)+SX(197) 8.000e-03 0.000 23.990 STICK
1961. CH3O2*(21) + SX(197) ⇔ X(1) + SX(739) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.8+4.1+8.3+10.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(245.394,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 241.1 to 245.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 57.64
S298 (cal/mol*K) = -13.33
G298 (kcal/mol) = 61.61
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(21), SX(739); SX(197), SX(739); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 241.1 to 245.4 kJ/mol to match endothermicity of reaction. CH3O2*(21)+SX(197)=X(1)+SX(739) 7.620000e+20 0.000 58.651
1962. CO2X(51) + SX(197) ⇔ X(1) + SX(740) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.0+3.9+8.3+10.4
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(247.737,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 244.0 to 247.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 58.33
S298 (cal/mol*K) = 8.61
G298 (kcal/mol) = 55.76
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(197), SX(740); CO2X(51), SX(740); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 244.0 to 247.7 kJ/mol to match endothermicity of reaction. CO2X(51)+SX(197)=X(1)+SX(740) 7.620000e+20 0.000 59.211
1963. CO2X(51) + SX(197) ⇔ X(1) + SX(741) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -40.7-11.9-2.3+2.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(550.796,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 548.1 to 550.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 131.00
S298 (cal/mol*K) = 10.10
G298 (kcal/mol) = 127.99
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO2X(51), SX(741); SX(197), SX(741); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 548.1 to 550.8 kJ/mol to match endothermicity of reaction. CO2X(51)+SX(197)=X(1)+SX(741) 7.620000e+20 0.000 131.643
1964. CO2X(51) + SX(197) ⇔ X(1) + SX(742) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -46.4-14.7-4.2+1.1
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(605.523,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 601.8 to 605.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 143.84
S298 (cal/mol*K) = 7.07
G298 (kcal/mol) = 141.73
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO2X(51), SX(742); SX(197), SX(742); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 601.8 to 605.5 kJ/mol to match endothermicity of reaction. CO2X(51)+SX(197)=X(1)+SX(742) 7.620000e+20 0.000 144.724
1965. COX(60) + SX(197) ⇔ CO*(14) + SX(285) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -0.92
S298 (cal/mol*K) = -1.09
G298 (kcal/mol) = -0.60
! Template reaction: Surface_Abstraction ! Flux pairs: SX(197), SX(285); COX(60), CO*(14); ! Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction COX(60)+SX(197)=CO*(14)+SX(285) 4.400000e+22 0.101 10.134
1966. X(1) + SX(743) ⇔ COX(60) + SX(197) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -42.39
S298 (cal/mol*K) = -3.53
G298 (kcal/mol) = -41.34
! Template reaction: Surface_Dissociation ! Flux pairs: SX(743), SX(197); SX(743), COX(60); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(743)=COX(60)+SX(197) 7.359755e+22 -0.106 6.489
1967. COX(60) + SX(197) ⇔ X(1) + SX(744) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -49.8-16.5-5.3+0.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(638.385,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 635.2 to 638.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 151.83
S298 (cal/mol*K) = 18.89
G298 (kcal/mol) = 146.20
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COX(60), SX(744); SX(197), SX(744); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 635.2 to 638.4 kJ/mol to match endothermicity of reaction. COX(60)+SX(197)=X(1)+SX(744) 7.620000e+20 0.000 152.578
1968. CHOX2(61) + SX(197) ⇔ CO*(14) + SX(316) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -12.27
S298 (cal/mol*K) = -3.90
G298 (kcal/mol) = -11.11
! Template reaction: Surface_Abstraction ! Flux pairs: SX(197), SX(316); CHOX2(61), CO*(14); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHOX2(61)+SX(197)=CO*(14)+SX(316) 1.390000e+21 0.101 4.541
1969. X(1) + SX(745) ⇔ CHOX2(61) + SX(197) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -30.13
S298 (cal/mol*K) = 0.51
G298 (kcal/mol) = -30.28
! Template reaction: Surface_Dissociation ! Flux pairs: SX(745), SX(197); SX(745), CHOX2(61); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(745)=CHOX2(61)+SX(197) 7.359755e+22 -0.106 6.489
1970. CHOX2(61) + SX(197) ⇔ X(1) + SX(746) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -63.9-23.5-10.0-3.3
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(773.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 184.80
S298 (cal/mol*K) = 3.90
G298 (kcal/mol) = 183.64
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHOX2(61), SX(746); SX(197), SX(746); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CHOX2(61)+SX(197)=X(1)+SX(746) 7.620000e+20 0.000 184.802
1971. SX(53) + SX(197) ⇔ X(1) + SX(747) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -40.5-11.8-2.2+2.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(548.842,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 548.0 to 548.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 130.98
S298 (cal/mol*K) = 13.91
G298 (kcal/mol) = 126.84
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(53), SX(747); SX(197), SX(747); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 548.0 to 548.8 kJ/mol to match endothermicity of reaction. SX(53)+SX(197)=X(1)+SX(747) 7.620000e+20 0.000 131.176
1972. SX(53) + SX(197) ⇔ X(1) + SX(748) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -49.5-16.3-5.2+0.3
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(635.344,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 634.2 to 635.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 151.57
S298 (cal/mol*K) = 7.24
G298 (kcal/mol) = 149.41
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(53), SX(748); SX(197), SX(748); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 634.2 to 635.3 kJ/mol to match endothermicity of reaction. SX(53)+SX(197)=X(1)+SX(748) 7.620000e+20 0.000 151.851
1973. HOCOX(62) + SX(197) ⇔ CO*(14) + SX(380) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -84.42
S298 (cal/mol*K) = -9.65
G298 (kcal/mol) = -81.54
! Template reaction: Surface_Abstraction ! Flux pairs: SX(197), SX(380); HOCOX(62), CO*(14); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HOCOX(62)+SX(197)=CO*(14)+SX(380) 1.390000e+21 0.101 4.541
1974. X(1) + SX(749) ⇔ HOCOX(62) + SX(197) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+9.9+12.7+14.2
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(166.053,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 39.69
S298 (cal/mol*K) = 5.72
G298 (kcal/mol) = 37.98
! Template reaction: Surface_Dissociation ! Flux pairs: SX(749), SX(197); SX(749), HOCOX(62); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(749)=HOCOX(62)+SX(197) 7.359755e+22 -0.106 39.688
1975. HOCOX(62) + SX(197) ⇔ X(1) + SX(750) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -57.6-20.3-7.9-1.7
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(712.651,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 709.8 to 712.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 169.64
S298 (cal/mol*K) = 1.20
G298 (kcal/mol) = 169.29
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HOCOX(62), SX(750); SX(197), SX(750); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 709.8 to 712.7 kJ/mol to match endothermicity of reaction. HOCOX(62)+SX(197)=X(1)+SX(750) 7.620000e+20 0.000 170.328
1976. CH2OX(176) + SX(197) ⇔ CO*(14) + SX(405) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -32.15
S298 (cal/mol*K) = -4.76
G298 (kcal/mol) = -30.73
! Template reaction: Surface_Abstraction ! Flux pairs: SX(197), SX(405); CH2OX(176), CO*(14); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2OX(176)+SX(197)=CO*(14)+SX(405) 1.390000e+21 0.101 4.541
1977. X(1) + SX(751) ⇔ CH2OX(176) + SX(197) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.4+15.4+16.5+17.0
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(59.3725,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 14.19
S298 (cal/mol*K) = 7.37
G298 (kcal/mol) = 11.99
! Template reaction: Surface_Dissociation ! Flux pairs: SX(751), SX(197); SX(751), CH2OX(176); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(751)=CH2OX(176)+SX(197) 7.359755e+22 -0.106 14.190
1978. CO*(14) + SX(419) ⇔ CHOX(175) + SX(197) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -31.15
S298 (cal/mol*K) = 2.39
G298 (kcal/mol) = -31.86
! Template reaction: Surface_Abstraction ! Flux pairs: SX(419), SX(197); CO*(14), CHOX(175); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CO*(14)+SX(419)=CHOX(175)+SX(197) 1.390000e+21 0.101 4.541
1979. X(1) + SX(752) ⇔ CHOX(175) + SX(197) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -39.46
S298 (cal/mol*K) = -4.42
G298 (kcal/mol) = -38.15
! Template reaction: Surface_Dissociation ! Flux pairs: SX(752), SX(197); SX(752), CHOX(175); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(752)=CHOX(175)+SX(197) 7.359755e+22 -0.106 6.489
1980. X(1) + X(1) + S(753) ⇔ CH3OX(46) + SX(197) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -24.45
S298 (cal/mol*K) = -37.17
G298 (kcal/mol) = -13.37
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(753), SX(197); S(753), CH3OX(46); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(753)=CH3OX(46)+SX(197) 1.600e-02 0.000 0.000 STICK
1981. CH3OX(46) + SX(197) ⇔ X(1) + SX(754) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.9+2.5+7.3+9.7
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(275.42,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 65.83
S298 (cal/mol*K) = -4.08
G298 (kcal/mol) = 67.04
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3OX(46), SX(754); SX(197), SX(754); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CH3OX(46)+SX(197)=X(1)+SX(754) 7.620000e+20 0.000 65.827
1982. CHX(32) + SX(197) ⇔ CO*(14) + C2H4X(440) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -28.09
S298 (cal/mol*K) = -7.72
G298 (kcal/mol) = -25.80
! Template reaction: Surface_Abstraction ! Flux pairs: SX(197), C2H4X(440); CHX(32), CO*(14); ! Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHX(32)+SX(197)=CO*(14)+C2H4X(440) 4.400000e+22 0.101 10.134
1983. X(1) + SX(755) ⇔ CHX(32) + SX(197) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -14.08
S298 (cal/mol*K) = -0.83
G298 (kcal/mol) = -13.84
! Template reaction: Surface_Dissociation ! Flux pairs: SX(755), SX(197); SX(755), CHX(32); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(755)=CHX(32)+SX(197) 7.359755e+22 -0.106 6.489
1984. CH2X(63) + SX(197) ⇔ CO*(14) + C2H5X(451) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -43.38
S298 (cal/mol*K) = -2.83
G298 (kcal/mol) = -42.54
! Template reaction: Surface_Abstraction ! Flux pairs: SX(197), C2H5X(451); CH2X(63), CO*(14); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2X(63)+SX(197)=CO*(14)+C2H5X(451) 1.390000e+21 0.101 4.541
1985. X(1) + SX(756) ⇔ CH2X(63) + SX(197) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 6.39
S298 (cal/mol*K) = -8.62
G298 (kcal/mol) = 8.95
! Template reaction: Surface_Dissociation ! Flux pairs: SX(756), SX(197); SX(756), CH2X(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(756)=CH2X(63)+SX(197) 7.359755e+22 -0.106 6.489
1986. X(1) + X(1) + C3H6O(757) ⇔ CH3X(55) + SX(197) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.032, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -1.27
S298 (cal/mol*K) = -30.25
G298 (kcal/mol) = 7.74
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C3H6O(757), SX(197); C3H6O(757), CH3X(55); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C3H6O(757)=CH3X(55)+SX(197) 3.200e-02 0.000 0.000 STICK
1987. CH3X(55) + SX(197) ⇔ X(1) + SX(758) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.8+5.0+9.0+11.0
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(226.774,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 54.20
S298 (cal/mol*K) = -8.61
G298 (kcal/mol) = 56.77
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3X(55), SX(758); SX(197), SX(758); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CH3X(55)+SX(197)=X(1)+SX(758) 7.620000e+20 0.000 54.200
1988. X(1) + X(1) + S(759) ⇔ SX(197) + SX(57) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -2.54
S298 (cal/mol*K) = -35.21
G298 (kcal/mol) = 7.95
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(759), SX(197); S(759), SX(57); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(759)=SX(197)+SX(57) 1.600e-02 0.000 0.000 STICK
1989. SX(197) + SX(57) ⇔ X(1) + SX(760) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.8+7.0+10.3+12.0
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(188.518,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 183.8 to 188.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 43.92
S298 (cal/mol*K) = -6.05
G298 (kcal/mol) = 45.72
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(57), SX(760); SX(197), SX(760); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 183.8 to 188.5 kJ/mol to match endothermicity of reaction. SX(197)+SX(57)=X(1)+SX(760) 7.620000e+20 0.000 45.057
1990. X(1) + X(1) + S(761) ⇔ SX(197) + SX(166) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(7.97128,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 8.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 3.28
S298 (cal/mol*K) = -30.27
G298 (kcal/mol) = 12.30
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(761), SX(197); S(761), SX(166); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 8.0 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(761)=SX(197)+SX(166) 1.600e-02 0.000 1.905 STICK
1991. SX(197) + SX(166) ⇔ X(1) + SX(762) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.7+7.1+10.3+12.0
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(187.642,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 185.2 to 187.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 44.27
S298 (cal/mol*K) = -7.72
G298 (kcal/mol) = 46.57
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(166), SX(762); SX(197), SX(762); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 185.2 to 187.6 kJ/mol to match endothermicity of reaction. SX(197)+SX(166)=X(1)+SX(762) 7.620000e+20 0.000 44.848
1992. X(1) + X(1) + S(763) ⇔ SX(197) + SX(222) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -3.84
S298 (cal/mol*K) = -33.81
G298 (kcal/mol) = 6.23
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(763), SX(197); S(763), SX(222); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(763)=SX(197)+SX(222) 1.600e-02 0.000 0.000 STICK
1993. SX(197) + SX(222) ⇔ X(1) + SX(764) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.5+6.7+10.1+11.8
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(195.12,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 189.2 to 195.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 45.22
S298 (cal/mol*K) = -7.44
G298 (kcal/mol) = 47.44
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(222), SX(764); SX(197), SX(764); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 189.2 to 195.1 kJ/mol to match endothermicity of reaction. SX(197)+SX(222)=X(1)+SX(764) 7.620000e+20 0.000 46.635
1994. X(1) + X(1) + S(765) ⇔ CH3O2X(49) + SX(197) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(17.5698,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 17.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 5.84
S298 (cal/mol*K) = -29.74
G298 (kcal/mol) = 14.71
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(765), SX(197); S(765), CH3O2X(49); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 17.6 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(765)=CH3O2X(49)+SX(197) 1.600e-02 0.000 4.199 STICK
1995. CH3O2X(49) + SX(197) ⇔ X(1) + SX(766) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.7+7.6+10.7+12.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(178.044,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 174.5 to 178.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 41.71
S298 (cal/mol*K) = -8.25
G298 (kcal/mol) = 44.16
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2X(49), SX(766); SX(197), SX(766); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 174.5 to 178.0 kJ/mol to match endothermicity of reaction. CH3O2X(49)+SX(197)=X(1)+SX(766) 7.620000e+20 0.000 42.554
1996. CH2OX2(52) + SX(197) ⇔ X(1) + SX(767) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.6-3.3+3.4+6.8
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(387.16,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 92.53
S298 (cal/mol*K) = 0.35
G298 (kcal/mol) = 92.43
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(52), SX(767); SX(197), SX(767); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CH2OX2(52)+SX(197)=X(1)+SX(767) 7.620000e+20 0.000 92.533
1997. CH2OX2(52) + SX(197) ⇔ X(1) + SX(768) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.3-8.2+0.2+4.3
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(480.014,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 479.6 to 480.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 114.63
S298 (cal/mol*K) = -1.78
G298 (kcal/mol) = 115.16
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(52), SX(768); SX(197), SX(768); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 479.6 to 480.0 kJ/mol to match endothermicity of reaction. CH2OX2(52)+SX(197)=X(1)+SX(768) 7.620000e+20 0.000 114.726
1998. SX(438) + SX(197) ⇔ CO*(14) + SX(624) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -25.12
S298 (cal/mol*K) = -8.47
G298 (kcal/mol) = -22.60
! Template reaction: Surface_Abstraction ! Flux pairs: SX(197), SX(624); SX(438), CO*(14); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction SX(438)+SX(197)=CO*(14)+SX(624) 1.390000e+21 0.101 4.541
1999. X(1) + SX(769) ⇔ SX(438) + SX(197) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -5.27
S298 (cal/mol*K) = -3.57
G298 (kcal/mol) = -4.21
! Template reaction: Surface_Dissociation ! Flux pairs: SX(769), SX(197); SX(769), SX(438); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(769)=SX(438)+SX(197) 7.359755e+22 -0.106 6.489
2000. CO*(14) + SX(655) ⇔ C2HOX(618) + SX(197) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -2.44
S298 (cal/mol*K) = 9.36
G298 (kcal/mol) = -5.23
! Template reaction: Surface_Abstraction ! Flux pairs: SX(655), SX(197); CO*(14), C2HOX(618); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CO*(14)+SX(655)=C2HOX(618)+SX(197) 1.390000e+21 0.101 4.541
2001. X(1) + SX(770) ⇔ C2HOX(618) + SX(197) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -18.24
S298 (cal/mol*K) = 9.14
G298 (kcal/mol) = -20.97
! Template reaction: Surface_Dissociation ! Flux pairs: SX(770), SX(197); SX(770), C2HOX(618); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(770)=C2HOX(618)+SX(197) 7.359755e+22 -0.106 6.489
2002. X(1) + X(1) + S(771) ⇔ SX(197) + SX(449) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -5.78
S298 (cal/mol*K) = -31.34
G298 (kcal/mol) = 3.56
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(771), SX(197); S(771), SX(449); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(771)=SX(197)+SX(449) 1.600e-02 0.000 0.000 STICK
2003. SX(197) + SX(449) ⇔ X(1) + SX(772) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.8+4.5+8.6+10.7
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(236.633,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 235.2 to 236.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 56.22
S298 (cal/mol*K) = -8.69
G298 (kcal/mol) = 58.81
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(449), SX(772); SX(197), SX(772); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 235.2 to 236.6 kJ/mol to match endothermicity of reaction. SX(197)+SX(449)=X(1)+SX(772) 7.620000e+20 0.000 56.557
2004. X(1) + X(1) + S(773) ⇔ SX(197) + SX(197) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -5.78
S298 (cal/mol*K) = -28.95
G298 (kcal/mol) = 2.85
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(773), SX(197); S(773), SX(197); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(773)=SX(197)+SX(197) 1.600e-02 0.000 0.000 STICK
2005. SX(197) + SX(197) ⇔ X(1) + SX(774) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+9.8+12.2+13.3
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(135.621,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 131.2 to 135.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.36
S298 (cal/mol*K) = -8.42
G298 (kcal/mol) = 33.87
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(197), SX(774); SX(197), SX(774); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 131.2 to 135.6 kJ/mol to match endothermicity of reaction. SX(197)+SX(197)=X(1)+SX(774) 7.620000e+20 0.000 32.414
2006. X(1) + S(775) ⇔ SX(199) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -40.03
S298 (cal/mol*K) = -36.89
G298 (kcal/mol) = -29.04
! Template reaction: Surface_Adsorption_Single ! Flux pairs: S(775), SX(199); X(1), SX(199); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+S(775)=SX(199) 8.500e-01 0.000 0.000 STICK
2007. OH*(12) + C2H2O(683) ⇔ SX(199) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;C=C] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -30.24
S298 (cal/mol*K) = -33.43
G298 (kcal/mol) = -20.28
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: OH*(12), SX(199); C2H2O(683), SX(199); ! Estimated using an average for rate rule [Adsorbate1;C=C] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+C2H2O(683)=SX(199) 5.000e-02 0.000 17.462 STICK
2008. H*(10) + S(776) ⇔ SX(199) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;C=C] for rate rule [*H;C=C] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -36.58
S298 (cal/mol*K) = -34.63
G298 (kcal/mol) = -26.26
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: H*(10), SX(199); S(776), SX(199); ! Estimated using template [Adsorbate1;C=C] for rate rule [*H;C=C] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+S(776)=SX(199) 5.000e-02 0.000 17.462 STICK
2011. X(1) + SX(199) ⇔ SX(287) Surface_DoubleBond_to_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.2+15.8+16.4+16.7
SurfaceArrhenius(A=(4.27e+15,'m^2/(mol*s)'), n=0.549, Ea=(28.2781,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_DoubleBond_to_Bidentate Ea raised from 27.8 to 28.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 6.64
S298 (cal/mol*K) = -9.03
G298 (kcal/mol) = 9.33
! Template reaction: Surface_DoubleBond_to_Bidentate ! Flux pairs: X(1), SX(287); SX(199), SX(287); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_DoubleBond_to_Bidentate ! Ea raised from 27.8 to 28.3 kJ/mol to match endothermicity of reaction. X(1)+SX(199)=SX(287) 4.270000e+19 0.549 6.759
2012. CO2(4) + SX(199) ⇔ SX(777) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(173.479,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 171.5 to 173.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 40.98
S298 (cal/mol*K) = -24.82
G298 (kcal/mol) = 48.38
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(777); SX(199), SX(777); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 171.5 to 173.5 kJ/mol to match endothermicity of reaction. CO2(4)+SX(199)=SX(777) 1.000e-01 0.000 41.462 STICK
2013. CO2(4) + SX(199) ⇔ SX(778) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(85.6708,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 82.0 to 85.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.60
S298 (cal/mol*K) = -20.95
G298 (kcal/mol) = 25.84
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(778); SX(199), SX(778); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 82.0 to 85.7 kJ/mol to match endothermicity of reaction. CO2(4)+SX(199)=SX(778) 1.000e-01 0.000 20.476 STICK
2014. CH2O(6) + SX(199) ⇔ SX(779) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(98.8985,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 96.1 to 98.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.97
S298 (cal/mol*K) = -35.45
G298 (kcal/mol) = 33.54
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(779); SX(199), SX(779); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 96.1 to 98.9 kJ/mol to match endothermicity of reaction. CH2O(6)+SX(199)=SX(779) 5.000e-02 0.000 23.637 STICK
2015. CH2O(6) + SX(199) ⇔ SX(780) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -22.72
S298 (cal/mol*K) = -38.65
G298 (kcal/mol) = -11.20
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(780); SX(199), SX(780); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+SX(199)=SX(780) 5.000e-02 0.000 17.462 STICK
2016. HCOOH(7) + SX(199) ⇔ SX(781) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(94.8067,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 92.3 to 94.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.06
S298 (cal/mol*K) = -24.32
G298 (kcal/mol) = 29.31
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(781); SX(199), SX(781); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 92.3 to 94.8 kJ/mol to match endothermicity of reaction. HCOOH(7)+SX(199)=SX(781) 5.000e-02 0.000 22.659 STICK
2017. HCOOH(7) + SX(199) ⇔ SX(782) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -3.83
S298 (cal/mol*K) = -28.59
G298 (kcal/mol) = 4.69
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(782); SX(199), SX(782); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+SX(199)=SX(782) 5.000e-02 0.000 17.462 STICK
2018. SX(199) + HCOOCH3(9) ⇔ SX(783) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(97.8165,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 95.7 to 97.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.87
S298 (cal/mol*K) = -26.30
G298 (kcal/mol) = 30.71
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(783); SX(199), SX(783); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 95.7 to 97.8 kJ/mol to match endothermicity of reaction. SX(199)+HCOOCH3(9)=SX(783) 5.000e-02 0.000 23.379 STICK
2019. SX(199) + HCOOCH3(9) ⇔ SX(784) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -3.02
S298 (cal/mol*K) = -30.58
G298 (kcal/mol) = 6.09
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(784); SX(199), SX(784); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond SX(199)+HCOOCH3(9)=SX(784) 5.000e-02 0.000 17.462 STICK
2020. X(1) + X(1) + C2H4O2(70) ⇔ H*(10) + SX(199) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -9.57
S298 (cal/mol*K) = -34.74
G298 (kcal/mol) = 0.78
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O2(70), H*(10); C2H4O2(70), SX(199); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H4O2(70)=H*(10)+SX(199) 8.000e-03 0.000 0.000 STICK
2021. H*(10) + SX(199) ⇔ X(1) + SX(421) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+7.5+10.6+12.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(180.515,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 29 used for *-C=O;H-* Exact match found for rate rule [*-C=O;H-*] Euclidian distance = 0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 43.14
S298 (cal/mol*K) = 2.42
G298 (kcal/mol) = 42.42
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: H*(10), SX(421); SX(199), SX(421); ! From training reaction 29 used for *-C=O;H-* ! Exact match found for rate rule [*-C=O;H-*] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta H*(10)+SX(199)=X(1)+SX(421) 7.620000e+20 0.000 43.144
2022. X(1) + SX(203) ⇔ O*(11) + SX(199) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.2+14.6+15.4+15.8
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(45.3481,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 5.12
S298 (cal/mol*K) = -7.18
G298 (kcal/mol) = 7.25
! Template reaction: Surface_Dissociation ! Flux pairs: SX(203), SX(199); SX(203), O*(11); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(203)=O*(11)+SX(199) 8.733000e+20 0.000 10.838
2023. X(1) + X(1) + C2H4O3(86) ⇔ OH*(12) + SX(199) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(81.4698,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 81.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 20.34
S298 (cal/mol*K) = -36.09
G298 (kcal/mol) = 31.09
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O3(86), SX(199); C2H4O3(86), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 81.5 kJ/mol to match endothermicity of reaction. X(1)+X(1)+C2H4O3(86)=OH*(12)+SX(199) 8.000e-03 0.000 19.472 STICK
2024. OH*(12) + SX(199) ⇔ X(1) + SX(785) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.1+2.9+7.6+9.9
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(267.454,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 266.0 to 267.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 63.58
S298 (cal/mol*K) = -1.86
G298 (kcal/mol) = 64.13
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), SX(785); SX(199), SX(785); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 266.0 to 267.5 kJ/mol to match endothermicity of reaction. OH*(12)+SX(199)=X(1)+SX(785) 7.620000e+20 0.000 63.923
2025. X(1) + SX(786) ⇔ CO*(14) + SX(199) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -46.23
S298 (cal/mol*K) = -7.78
G298 (kcal/mol) = -43.91
! Template reaction: Surface_Dissociation ! Flux pairs: SX(786), SX(199); SX(786), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(786)=CO*(14)+SX(199) 7.359755e+22 -0.106 6.489
2026. CO*(14) + SX(199) ⇔ X(1) + SX(787) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -47.2-14.8-4.0+1.4
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(619.948,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 619.2 to 619.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 147.98
S298 (cal/mol*K) = -19.63
G298 (kcal/mol) = 153.83
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(199), SX(787); CO*(14), SX(787); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 619.2 to 619.9 kJ/mol to match endothermicity of reaction. CO*(14)+SX(199)=X(1)+SX(787) 3.799000e+21 0.000 148.171
2027. CO2*(15) + SX(199) ⇔ X(1) + SX(777) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+10.4+13.0+14.3
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(147.037,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 144.4 to 147.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 34.51
S298 (cal/mol*K) = -2.29
G298 (kcal/mol) = 35.19
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(199), SX(777); CO2*(15), SX(777); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 144.4 to 147.0 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(199)=X(1)+SX(777) 1.243000e+22 0.000 35.143
2028. CO2*(15) + SX(199) ⇔ X(1) + SX(778) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+7.5+10.7+12.3
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(188.317,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 13.13
S298 (cal/mol*K) = 1.58
G298 (kcal/mol) = 12.66
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(199), SX(778); CO2*(15), SX(778); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+SX(199)=X(1)+SX(778) 7.849146e+22 -0.517 45.009
2029. CO2*(15) + SX(199) ⇔ CO*(14) + SX(203) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -18.51
S298 (cal/mol*K) = -8.81
G298 (kcal/mol) = -15.88
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(199)=CO*(14)+SX(203) 3.628000e+20 0.000 9.685
2030. CO2*(15) + SX(199) ⇔ CO*(14) + SX(200) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -25.81
S298 (cal/mol*K) = -11.26
G298 (kcal/mol) = -22.46
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(199)=CO*(14)+SX(200) 3.628000e+20 0.000 9.685
2031. X(1) + X(1) + S(788) ⇔ HCO*(16) + SX(199) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -34.38
S298 (cal/mol*K) = -35.11
G298 (kcal/mol) = -23.91
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(788), SX(199); S(788), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(788)=HCO*(16)+SX(199) 1.600e-02 0.000 0.000 STICK
2032. HCO*(16) + SX(199) ⇔ X(1) + SX(789) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.8+5.1+9.0+11.0
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(226.364,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 224.8 to 226.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 53.74
S298 (cal/mol*K) = -2.05
G298 (kcal/mol) = 54.35
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(199), SX(789); HCO*(16), SX(789); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 224.8 to 226.4 kJ/mol to match endothermicity of reaction. HCO*(16)+SX(199)=X(1)+SX(789) 7.620000e+20 0.000 54.102
2033. HCO*(16) + SX(199) ⇔ X(1) + SX(790) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.2+4.9+8.9+10.9
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(230.112,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 229.1 to 230.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 54.77
S298 (cal/mol*K) = -2.73
G298 (kcal/mol) = 55.58
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(790); SX(199), SX(790); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 229.1 to 230.1 kJ/mol to match endothermicity of reaction. HCO*(16)+SX(199)=X(1)+SX(790) 7.620000e+20 0.000 54.998
2034. X(1) + X(1) + S(791) ⇔ HCOO*(17) + SX(199) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(54.9204,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 54.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 14.59
S298 (cal/mol*K) = -36.61
G298 (kcal/mol) = 25.50
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(791), SX(199); S(791), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 54.9 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(791)=HCOO*(17)+SX(199) 8.000e-03 0.000 13.126 STICK
2035. HCOO*(17) + SX(199) ⇔ X(1) + SX(792) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+9.1+11.7+13.0
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(148.526,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 142.3 to 148.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 34.01
S298 (cal/mol*K) = -9.42
G298 (kcal/mol) = 36.81
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(792); SX(199), SX(792); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 142.3 to 148.5 kJ/mol to match endothermicity of reaction. HCOO*(17)+SX(199)=X(1)+SX(792) 7.620000e+20 0.000 35.499
2036. X(1) + X(1) + S(793) ⇔ COOH*(18) + SX(199) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -4.86
S298 (cal/mol*K) = -30.17
G298 (kcal/mol) = 4.13
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(793), SX(199); S(793), COOH*(18); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(793)=COOH*(18)+SX(199) 1.600e-02 0.000 0.000 STICK
2037. COOH*(18) + SX(199) ⇔ X(1) + SX(794) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+12.3+13.8+14.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(87.8017,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 12.03
S298 (cal/mol*K) = -11.88
G298 (kcal/mol) = 15.57
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(199), SX(794); COOH*(18), SX(794); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta COOH*(18)+SX(199)=X(1)+SX(794) 7.620000e+20 0.000 20.985
2038. COOH*(18) + SX(199) ⇔ X(1) + SX(795) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+10.1+12.4+13.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(129.531,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 127.4 to 129.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 30.46
S298 (cal/mol*K) = -7.73
G298 (kcal/mol) = 32.77
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(795); SX(199), SX(795); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 127.4 to 129.5 kJ/mol to match endothermicity of reaction. COOH*(18)+SX(199)=X(1)+SX(795) 7.620000e+20 0.000 30.959
2039. CH2O*(19) + SX(199) ⇔ X(1) + SX(779) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+10.7+13.3+14.6
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(149.525,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 148.4 to 149.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 35.46
S298 (cal/mol*K) = -15.98
G298 (kcal/mol) = 40.22
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(199), SX(779); CH2O*(19), SX(779); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 148.4 to 149.5 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(199)=X(1)+SX(779) 3.061600e+22 0.000 35.737
2040. CH2O*(19) + SX(199) ⇔ X(1) + SX(780) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -10.23
S298 (cal/mol*K) = -19.19
G298 (kcal/mol) = -4.51
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(199), SX(780); CH2O*(19), SX(780); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(19)+SX(199)=X(1)+SX(780) 3.234000e+23 0.000 18.910
2041. CH2O*(19) + SX(199) ⇔ CO*(14) + SX(221) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -9.12
S298 (cal/mol*K) = -25.69
G298 (kcal/mol) = -1.46
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+SX(199)=CO*(14)+SX(221) 1.814000e+20 0.000 9.685
2043. X(1) + X(1) + S(796) ⇔ CH3O*(20) + SX(199) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(57.472,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 57.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 14.72
S298 (cal/mol*K) = -37.82
G298 (kcal/mol) = 25.99
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(796), SX(199); S(796), CH3O*(20); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 57.5 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(796)=CH3O*(20)+SX(199) 8.000e-03 0.000 13.736 STICK
2044. CH3O*(20) + SX(199) ⇔ X(1) + SX(797) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.7+2.6+7.4+9.7
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(273.723,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 272.1 to 273.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 65.03
S298 (cal/mol*K) = -0.40
G298 (kcal/mol) = 65.15
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(20), SX(797); SX(199), SX(797); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 272.1 to 273.7 kJ/mol to match endothermicity of reaction. CH3O*(20)+SX(199)=X(1)+SX(797) 7.620000e+20 0.000 65.421
2045. X(1) + X(1) + S(798) ⇔ CH3O2*(21) + SX(199) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(89.0854,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 89.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.73
S298 (cal/mol*K) = -29.49
G298 (kcal/mol) = 31.52
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(798), SX(199); S(798), CH3O2*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 89.1 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(798)=CH3O2*(21)+SX(199) 8.000e-03 0.000 21.292 STICK
2046. CH3O2*(21) + SX(199) ⇔ X(1) + SX(799) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.4+4.2+8.5+10.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(242.109,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 238.6 to 242.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 57.03
S298 (cal/mol*K) = -8.73
G298 (kcal/mol) = 59.63
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(21), SX(799); SX(199), SX(799); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 238.6 to 242.1 kJ/mol to match endothermicity of reaction. CH3O2*(21)+SX(199)=X(1)+SX(799) 7.620000e+20 0.000 57.866
2047. CO2X(51) + SX(199) ⇔ X(1) + SX(800) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.2+3.4+7.9+10.1
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(259.026,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 256.2 to 259.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 61.24
S298 (cal/mol*K) = 11.78
G298 (kcal/mol) = 57.73
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(199), SX(800); CO2X(51), SX(800); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 256.2 to 259.0 kJ/mol to match endothermicity of reaction. CO2X(51)+SX(199)=X(1)+SX(800) 7.620000e+20 0.000 61.909
2048. CO2X(51) + SX(199) ⇔ X(1) + SX(801) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -40.3-11.7-2.2+2.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(547.512,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 545.5 to 547.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 130.39
S298 (cal/mol*K) = 14.69
G298 (kcal/mol) = 126.01
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO2X(51), SX(801); SX(199), SX(801); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 545.5 to 547.5 kJ/mol to match endothermicity of reaction. CO2X(51)+SX(199)=X(1)+SX(801) 7.620000e+20 0.000 130.858
2049. CO2X(51) + SX(199) ⇔ X(1) + SX(802) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -46.0-14.6-4.1+1.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(602.239,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 599.3 to 602.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 143.23
S298 (cal/mol*K) = 11.66
G298 (kcal/mol) = 139.75
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO2X(51), SX(802); SX(199), SX(802); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 599.3 to 602.2 kJ/mol to match endothermicity of reaction. CO2X(51)+SX(199)=X(1)+SX(802) 7.620000e+20 0.000 143.939
2050. COX(60) + SX(199) ⇔ CO*(14) + SX(287) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -0.92
S298 (cal/mol*K) = -1.09
G298 (kcal/mol) = -0.60
! Template reaction: Surface_Abstraction ! Flux pairs: SX(199), SX(287); COX(60), CO*(14); ! Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction COX(60)+SX(199)=CO*(14)+SX(287) 4.400000e+22 0.101 10.134
2051. X(1) + SX(803) ⇔ COX(60) + SX(199) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -45.30
S298 (cal/mol*K) = -6.69
G298 (kcal/mol) = -43.31
! Template reaction: Surface_Dissociation ! Flux pairs: SX(803), SX(199); SX(803), COX(60); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(803)=COX(60)+SX(199) 7.359755e+22 -0.106 6.489
2052. COX(60) + SX(199) ⇔ X(1) + SX(804) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -49.5-16.3-5.2+0.3
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(635.101,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 632.7 to 635.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 151.22
S298 (cal/mol*K) = 23.49
G298 (kcal/mol) = 144.22
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COX(60), SX(804); SX(199), SX(804); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 632.7 to 635.1 kJ/mol to match endothermicity of reaction. COX(60)+SX(199)=X(1)+SX(804) 7.620000e+20 0.000 151.793
2053. CHOX2(61) + SX(199) ⇔ CO*(14) + SX(317) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -11.85
S298 (cal/mol*K) = -4.27
G298 (kcal/mol) = -10.57
! Template reaction: Surface_Abstraction ! Flux pairs: SX(199), SX(317); CHOX2(61), CO*(14); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHOX2(61)+SX(199)=CO*(14)+SX(317) 1.390000e+21 0.101 4.541
2054. X(1) + SX(805) ⇔ CHOX2(61) + SX(199) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -33.03
S298 (cal/mol*K) = -2.65
G298 (kcal/mol) = -32.24
! Template reaction: Surface_Dissociation ! Flux pairs: SX(805), SX(199); SX(805), CHOX2(61); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(805)=CHOX2(61)+SX(199) 7.359755e+22 -0.106 6.489
2055. CHOX2(61) + SX(199) ⇔ X(1) + SX(806) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -63.6-23.4-10.0-3.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(770.662,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 184.19
S298 (cal/mol*K) = 8.50
G298 (kcal/mol) = 181.66
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHOX2(61), SX(806); SX(199), SX(806); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CHOX2(61)+SX(199)=X(1)+SX(806) 7.620000e+20 0.000 184.193
2056. SX(53) + SX(199) ⇔ X(1) + SX(807) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -40.1-11.6-2.1+2.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(545.557,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 545.5 to 545.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 130.38
S298 (cal/mol*K) = 18.51
G298 (kcal/mol) = 124.86
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(53), SX(807); SX(199), SX(807); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 545.5 to 545.6 kJ/mol to match endothermicity of reaction. SX(53)+SX(199)=X(1)+SX(807) 7.620000e+20 0.000 130.391
2057. SX(53) + SX(199) ⇔ X(1) + SX(808) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -49.1-16.1-5.1+0.4
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(632.06,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 631.6 to 632.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 150.96
S298 (cal/mol*K) = 11.84
G298 (kcal/mol) = 147.43
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(53), SX(808); SX(199), SX(808); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 631.6 to 632.1 kJ/mol to match endothermicity of reaction. SX(53)+SX(199)=X(1)+SX(808) 7.620000e+20 0.000 151.066
2058. HOCOX(62) + SX(199) ⇔ CO*(14) + SX(382) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -81.05
S298 (cal/mol*K) = -6.16
G298 (kcal/mol) = -79.21
! Template reaction: Surface_Abstraction ! Flux pairs: SX(199), SX(382); HOCOX(62), CO*(14); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HOCOX(62)+SX(199)=CO*(14)+SX(382) 1.390000e+21 0.101 4.541
2059. X(1) + SX(809) ⇔ HOCOX(62) + SX(199) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+10.5+13.2+14.5
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(153.881,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 36.78
S298 (cal/mol*K) = 2.56
G298 (kcal/mol) = 36.02
! Template reaction: Surface_Dissociation ! Flux pairs: SX(809), SX(199); SX(809), HOCOX(62); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(809)=HOCOX(62)+SX(199) 7.359755e+22 -0.106 36.778
2060. HOCOX(62) + SX(199) ⇔ X(1) + SX(810) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -57.2-20.2-7.8-1.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(709.366,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 707.2 to 709.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 169.03
S298 (cal/mol*K) = 5.79
G298 (kcal/mol) = 167.31
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HOCOX(62), SX(810); SX(199), SX(810); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 707.2 to 709.4 kJ/mol to match endothermicity of reaction. HOCOX(62)+SX(199)=X(1)+SX(810) 7.620000e+20 0.000 169.543
2061. CH2OX(176) + SX(199) ⇔ CO*(14) + SX(406) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -32.23
S298 (cal/mol*K) = -3.82
G298 (kcal/mol) = -31.09
! Template reaction: Surface_Abstraction ! Flux pairs: SX(199), SX(406); CH2OX(176), CO*(14); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2OX(176)+SX(199)=CO*(14)+SX(406) 1.390000e+21 0.101 4.541
2062. X(1) + SX(811) ⇔ CH2OX(176) + SX(199) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+15.6+16.6+17.1
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(55.9071,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 13.36
S298 (cal/mol*K) = 1.98
G298 (kcal/mol) = 12.77
! Template reaction: Surface_Dissociation ! Flux pairs: SX(811), SX(199); SX(811), CH2OX(176); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(811)=CH2OX(176)+SX(199) 7.359755e+22 -0.106 13.362
2063. CO*(14) + SX(421) ⇔ CHOX(175) + SX(199) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -29.08
S298 (cal/mol*K) = -2.62
G298 (kcal/mol) = -28.30
! Template reaction: Surface_Abstraction ! Flux pairs: SX(421), SX(199); CO*(14), CHOX(175); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CO*(14)+SX(421)=CHOX(175)+SX(199) 1.390000e+21 0.101 4.541
2064. X(1) + SX(812) ⇔ CHOX(175) + SX(199) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -40.29
S298 (cal/mol*K) = -9.82
G298 (kcal/mol) = -37.37
! Template reaction: Surface_Dissociation ! Flux pairs: SX(812), SX(199); SX(812), CHOX(175); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(812)=CHOX(175)+SX(199) 7.359755e+22 -0.106 6.489
2065. X(1) + X(1) + S(813) ⇔ CH3OX(46) + SX(199) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.032, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -27.36
S298 (cal/mol*K) = -38.96
G298 (kcal/mol) = -15.75
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(813), SX(199); S(813), CH3OX(46); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(813)=CH3OX(46)+SX(199) 3.200e-02 0.000 0.000 STICK
2066. CH3OX(46) + SX(199) ⇔ X(1) + SX(814) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.6+2.6+7.4+9.8
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(272.869,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 65.22
S298 (cal/mol*K) = 0.51
G298 (kcal/mol) = 65.06
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3OX(46), SX(814); SX(199), SX(814); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CH3OX(46)+SX(199)=X(1)+SX(814) 7.620000e+20 0.000 65.217
2067. CHX(32) + SX(199) ⇔ CO*(14) + SX(442) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -16.85
S298 (cal/mol*K) = 0.11
G298 (kcal/mol) = -16.88
! Template reaction: Surface_Abstraction ! Flux pairs: SX(199), SX(442); CHX(32), CO*(14); ! Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHX(32)+SX(199)=CO*(14)+SX(442) 4.400000e+22 0.101 10.134
2068. X(1) + SX(815) ⇔ CHX(32) + SX(199) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -9.63
S298 (cal/mol*K) = -5.54
G298 (kcal/mol) = -7.98
! Template reaction: Surface_Dissociation ! Flux pairs: SX(815), SX(199); SX(815), CHX(32); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(815)=CHX(32)+SX(199) 7.359755e+22 -0.106 6.489
2069. CH2X(63) + SX(199) ⇔ CO*(14) + SX(452) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -35.83
S298 (cal/mol*K) = 8.19
G298 (kcal/mol) = -38.27
! Template reaction: Surface_Abstraction ! Flux pairs: SX(199), SX(452); CH2X(63), CO*(14); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2X(63)+SX(199)=CO*(14)+SX(452) 1.390000e+21 0.101 4.541
2070. X(1) + SX(816) ⇔ CH2X(63) + SX(199) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.4+16.0+16.8+17.2
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(49.5301,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 11.84
S298 (cal/mol*K) = -11.77
G298 (kcal/mol) = 15.35
! Template reaction: Surface_Dissociation ! Flux pairs: SX(816), SX(199); SX(816), CH2X(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(816)=CH2X(63)+SX(199) 7.359755e+22 -0.106 11.838
2071. X(1) + X(1) + S(753) ⇔ CH3X(55) + SX(199) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -4.05
S298 (cal/mol*K) = -33.68
G298 (kcal/mol) = 5.98
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(753), SX(199); S(753), CH3X(55); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(753)=CH3X(55)+SX(199) 1.600e-02 0.000 0.000 STICK
2072. CH3X(55) + SX(199) ⇔ X(1) + SX(817) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.4+5.2+9.1+11.1
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(223.072,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 53.32
S298 (cal/mol*K) = -2.88
G298 (kcal/mol) = 54.17
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3X(55), SX(817); SX(199), SX(817); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CH3X(55)+SX(199)=X(1)+SX(817) 7.620000e+20 0.000 53.315
2073. X(1) + X(1) + S(818) ⇔ SX(57) + SX(199) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -5.45
S298 (cal/mol*K) = -38.37
G298 (kcal/mol) = 5.99
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(818), SX(199); S(818), SX(57); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(818)=SX(57)+SX(199) 1.600e-02 0.000 0.000 STICK
2074. SX(57) + SX(199) ⇔ X(1) + SX(819) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.5+7.2+10.4+12.0
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(185.233,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 181.2 to 185.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 43.31
S298 (cal/mol*K) = -1.45
G298 (kcal/mol) = 43.74
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(57), SX(819); SX(199), SX(819); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 181.2 to 185.2 kJ/mol to match endothermicity of reaction. SX(57)+SX(199)=X(1)+SX(819) 7.620000e+20 0.000 44.272
2075. X(1) + X(1) + S(820) ⇔ SX(199) + SX(166) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = 0.37
S298 (cal/mol*K) = -33.43
G298 (kcal/mol) = 10.34
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(820), SX(199); S(820), SX(166); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(820)=SX(199)+SX(166) 1.600e-02 0.000 0.000 STICK
2076. SX(199) + SX(166) ⇔ X(1) + SX(821) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.4+7.3+10.5+12.1
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(184.358,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 182.7 to 184.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 43.66
S298 (cal/mol*K) = -3.13
G298 (kcal/mol) = 44.59
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(166), SX(821); SX(199), SX(821); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 182.7 to 184.4 kJ/mol to match endothermicity of reaction. SX(199)+SX(166)=X(1)+SX(821) 7.620000e+20 0.000 44.063
2077. X(1) + X(1) + S(822) ⇔ SX(199) + SX(222) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -6.75
S298 (cal/mol*K) = -36.98
G298 (kcal/mol) = 4.27
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(822), SX(199); S(822), SX(222); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(822)=SX(199)+SX(222) 1.600e-02 0.000 0.000 STICK
2078. SX(199) + SX(222) ⇔ X(1) + SX(823) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.2+6.9+10.2+11.9
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(191.835,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 186.7 to 191.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 44.61
S298 (cal/mol*K) = -2.84
G298 (kcal/mol) = 45.46
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(222), SX(823); SX(199), SX(823); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 186.7 to 191.8 kJ/mol to match endothermicity of reaction. SX(199)+SX(222)=X(1)+SX(823) 7.620000e+20 0.000 45.850
2079. X(1) + X(1) + S(824) ⇔ CH3O2X(49) + SX(199) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(6.28041,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 6.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 2.94
S298 (cal/mol*K) = -32.90
G298 (kcal/mol) = 12.74
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(824), SX(199); S(824), CH3O2X(49); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 6.3 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(824)=CH3O2X(49)+SX(199) 1.600e-02 0.000 1.501 STICK
2080. CH3O2X(49) + SX(199) ⇔ X(1) + SX(825) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+7.8+10.8+12.3
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(174.759,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 171.9 to 174.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 41.10
S298 (cal/mol*K) = -3.66
G298 (kcal/mol) = 42.19
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2X(49), SX(825); SX(199), SX(825); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 171.9 to 174.8 kJ/mol to match endothermicity of reaction. CH3O2X(49)+SX(199)=X(1)+SX(825) 7.620000e+20 0.000 41.769
2081. CH2OX2(52) + SX(199) ⇔ X(1) + SX(826) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.3-3.2+3.5+6.8
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(384.609,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 91.92
S298 (cal/mol*K) = 4.95
G298 (kcal/mol) = 90.45
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(52), SX(826); SX(199), SX(826); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CH2OX2(52)+SX(199)=X(1)+SX(826) 7.620000e+20 0.000 91.924
2082. CH2OX2(52) + SX(199) ⇔ X(1) + SX(827) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.0-8.0+0.3+4.4
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(477.055,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 114.02
S298 (cal/mol*K) = 2.82
G298 (kcal/mol) = 113.18
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(52), SX(827); SX(199), SX(827); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CH2OX2(52)+SX(199)=X(1)+SX(827) 7.620000e+20 0.000 114.019
2083. SX(438) + SX(199) ⇔ CO*(14) + SX(626) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -30.32
S298 (cal/mol*K) = 3.58
G298 (kcal/mol) = -31.38
! Template reaction: Surface_Abstraction ! Flux pairs: SX(199), SX(626); SX(438), CO*(14); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction SX(438)+SX(199)=CO*(14)+SX(626) 1.390000e+21 0.101 4.541
2084. X(1) + SX(828) ⇔ SX(438) + SX(199) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -6.37
S298 (cal/mol*K) = -10.26
G298 (kcal/mol) = -3.31
! Template reaction: Surface_Dissociation ! Flux pairs: SX(828), SX(199); SX(828), SX(438); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(828)=SX(438)+SX(199) 7.359755e+22 -0.106 6.489
2085. C2HOX(618) + SX(199) ⇔ CO*(14) + SX(657) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -7.68
S298 (cal/mol*K) = -5.60
G298 (kcal/mol) = -6.01
! Template reaction: Surface_Abstraction ! Flux pairs: SX(199), SX(657); C2HOX(618), CO*(14); ! Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction C2HOX(618)+SX(199)=CO*(14)+SX(657) 4.400000e+22 0.101 10.134
2086. X(1) + SX(829) ⇔ C2HOX(618) + SX(199) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -19.07
S298 (cal/mol*K) = 3.74
G298 (kcal/mol) = -20.19
! Template reaction: Surface_Dissociation ! Flux pairs: SX(829), SX(199); SX(829), C2HOX(618); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(829)=C2HOX(618)+SX(199) 7.359755e+22 -0.106 6.489
2087. X(1) + X(1) + S(830) ⇔ SX(449) + SX(199) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -8.69
S298 (cal/mol*K) = -34.51
G298 (kcal/mol) = 1.59
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(830), SX(199); S(830), SX(449); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(830)=SX(449)+SX(199) 1.600e-02 0.000 0.000 STICK
2088. SX(449) + SX(199) ⇔ X(1) + SX(831) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.5+4.7+8.8+10.8
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(233.349,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 232.7 to 233.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 55.61
S298 (cal/mol*K) = -4.10
G298 (kcal/mol) = 56.83
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(449), SX(831); SX(199), SX(831); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 232.7 to 233.3 kJ/mol to match endothermicity of reaction. SX(449)+SX(199)=X(1)+SX(831) 7.620000e+20 0.000 55.772
2089. X(1) + X(1) + S(832) ⇔ SX(197) + SX(199) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -8.69
S298 (cal/mol*K) = -33.50
G298 (kcal/mol) = 1.29
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(832), SX(199); S(832), SX(197); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(832)=SX(197)+SX(199) 1.600e-02 0.000 0.000 STICK
2090. SX(197) + SX(199) ⇔ X(1) + SX(833) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+9.2+11.8+13.0
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(146.91,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 143.4 to 146.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 34.27
S298 (cal/mol*K) = -5.26
G298 (kcal/mol) = 35.84
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(199), SX(833); SX(197), SX(833); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 143.4 to 146.9 kJ/mol to match endothermicity of reaction. SX(197)+SX(199)=X(1)+SX(833) 7.620000e+20 0.000 35.112
2091. SX(197) + SX(199) ⇔ X(1) + SX(834) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+10.0+12.3+13.4
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(132.336,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 128.7 to 132.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 30.75
S298 (cal/mol*K) = -3.83
G298 (kcal/mol) = 31.89
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(197), SX(834); SX(199), SX(834); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 128.7 to 132.3 kJ/mol to match endothermicity of reaction. SX(197)+SX(199)=X(1)+SX(834) 7.620000e+20 0.000 31.629
2092. X(1) + X(1) + S(835) ⇔ SX(199) + SX(199) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -11.60
S298 (cal/mol*K) = -35.28
G298 (kcal/mol) = -1.08
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(835), SX(199); S(835), SX(199); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(835)=SX(199)+SX(199) 1.600e-02 0.000 0.000 STICK
2093. SX(199) + SX(199) ⇔ X(1) + SX(836) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+9.4+11.9+13.1
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(143.626,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 140.8 to 143.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 33.66
S298 (cal/mol*K) = -0.66
G298 (kcal/mol) = 33.86
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(199), SX(836); SX(199), SX(836); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 140.8 to 143.6 kJ/mol to match endothermicity of reaction. SX(199)+SX(199)=X(1)+SX(836) 7.620000e+20 0.000 34.327
2096. C2OX2(274) ⇔ CX(31) + CO*(14) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -129.99
S298 (cal/mol*K) = 0.60
G298 (kcal/mol) = -130.17
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: C2OX2(274), CX(31); C2OX2(274), CO*(14); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation C2OX2(274)=CX(31)+CO*(14) 8.960000e+10 0.422 0.000
2097. X(1) + SX(193) ⇔ CX(31) + HCOO*(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -98.16
S298 (cal/mol*K) = 43.79
G298 (kcal/mol) = -111.21
! Template reaction: Surface_Dissociation ! Flux pairs: SX(193), HCOO*(17); SX(193), CX(31); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(193)=CX(31)+HCOO*(17) 1.460000e+24 -0.213 12.978
2098. X(1) + SX(837) ⇔ CX(31) + COOH*(18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+11.8+14.1+15.2
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(128.254,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 127.1 to 128.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 30.39
S298 (cal/mol*K) = 0.86
G298 (kcal/mol) = 30.13
! Template reaction: Surface_Dissociation ! Flux pairs: SX(837), COOH*(18); SX(837), CX(31); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 127.1 to 128.3 kJ/mol to match endothermicity of reaction. X(1)+SX(837)=CX(31)+COOH*(18) 7.359755e+22 -0.106 30.654
2101. CX(31) + CH3O*(20) ⇔ O*(11) + C2H3X(838) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -28.84
S298 (cal/mol*K) = -3.81
G298 (kcal/mol) = -27.71
! Template reaction: Surface_Abstraction ! Flux pairs: CH3O*(20), C2H3X(838); CX(31), O*(11); ! Estimated using template [C$*;Donating] for rate rule [C$*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CX(31)+CH3O*(20)=O*(11)+C2H3X(838) 2.430000e+21 -0.312 28.418
2102. X(1) + SX(466) ⇔ CX(31) + CH3O*(20) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -61.16
S298 (cal/mol*K) = 57.34
G298 (kcal/mol) = -78.24
! Template reaction: Surface_Dissociation ! Flux pairs: SX(466), CH3O*(20); SX(466), CX(31); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(466)=CX(31)+CH3O*(20) 1.460000e+24 -0.213 12.978
2103. CX(31) + CH3O2*(21) ⇔ O*(11) + SX(839) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -17.50
S298 (cal/mol*K) = 2.39
G298 (kcal/mol) = -18.21
! Template reaction: Surface_Abstraction ! Flux pairs: CH3O2*(21), SX(839); CX(31), O*(11); ! Estimated using template [C$*;Donating] for rate rule [C$*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CX(31)+CH3O2*(21)=O*(11)+SX(839) 2.430000e+21 -0.312 28.418
2104. X(1) + SX(433) ⇔ CX(31) + CH3O2*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -59.03
S298 (cal/mol*K) = 39.56
G298 (kcal/mol) = -70.82
! Template reaction: Surface_Dissociation ! Flux pairs: SX(433), CH3O2*(21); SX(433), CX(31); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(433)=CX(31)+CH3O2*(21) 1.460000e+24 -0.213 12.978
2105. CX(31) + CH3OH*(22) ⇔ OH*(12) + C2H3X(838) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+8.6+11.3+12.7
SurfaceArrhenius(A=(1.46646e+13,'m^2/(mol*s)'), n=1.0129, Ea=(144.907,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O-R;*C] + [O-C;Adsorbate1] for rate rule [O-C-3R;*$C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -11.64
S298 (cal/mol*K) = -10.44
G298 (kcal/mol) = -8.53
! Template reaction: Surface_Abstraction_vdW ! Estimated using average of templates [O-R;*C] + [O-C;Adsorbate1] for rate rule [O-C-3R;*$C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CX(31)+CH3OH*(22)=OH*(12)+C2H3X(838) 1.466465e+17 1.013 34.634
2109. CX(31) + CH3OH*(22) ⇔ H*(10) + SX(839) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*$C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -6.85
S298 (cal/mol*K) = 2.38
G298 (kcal/mol) = -7.56
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*$C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CX(31)+CH3OH*(22)=H*(10)+SX(839) 3.110904e+17 0.937 29.088
2110. CX(31) + CH3OH*(22) ⇔ H*(10) + SX(466) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.5-0.7+5.0+7.8
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(316.258,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*$C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 75.59
S298 (cal/mol*K) = -68.38
G298 (kcal/mol) = 95.96
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*$C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CX(31)+CH3OH*(22)=H*(10)+SX(466) 1.036968e+17 0.937 75.587
2111. O*(11) + C2OX2(274) ⇔ CX(31) + CO2X(51) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -156.46
S298 (cal/mol*K) = -6.80
G298 (kcal/mol) = -154.43
! Template reaction: Surface_Abstraction ! Flux pairs: C2OX2(274), CO2X(51); O*(11), CX(31); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+C2OX2(274)=CX(31)+CO2X(51) 3.298000e+21 0.000 0.000
2112. X(1) + SX(278) ⇔ CX(31) + CO2X(51) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -44.97
S298 (cal/mol*K) = -22.30
G298 (kcal/mol) = -38.32
! Template reaction: Surface_Dissociation ! Flux pairs: SX(278), CO2X(51); SX(278), CX(31); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(278)=CX(31)+CO2X(51) 7.359755e+22 -0.106 6.489
2113. X(1) + SX(276) ⇔ CX(31) + CO2X(51) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -197.15
S298 (cal/mol*K) = 20.56
G298 (kcal/mol) = -203.27
! Template reaction: Surface_Dissociation ! Flux pairs: SX(276), CO2X(51); SX(276), CX(31); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(276)=CX(31)+CO2X(51) 1.460000e+24 -0.213 12.978
2114. O*(11) + C2X2(840) ⇔ CX(31) + COX(60) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.8+17.8+17.8+17.8
SurfaceArrhenius(A=(6.596e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -177.87
S298 (cal/mol*K) = -4.87
G298 (kcal/mol) = -176.42
! Template reaction: Surface_Abstraction ! Flux pairs: C2X2(840), COX(60); O*(11), CX(31); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O*(11)+C2X2(840)=CX(31)+COX(60) 6.596000e+21 0.000 0.000
2115. C2OX3(292) ⇔ CX(31) + COX(60) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -276.46
S298 (cal/mol*K) = -21.62
G298 (kcal/mol) = -270.02
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: C2OX3(292), CX(31); C2OX3(292), COX(60); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation C2OX3(292)=CX(31)+COX(60) 8.960000e+10 0.422 0.000
2116. X(1) + C2OX2(841) ⇔ CX(31) + COX(60) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.2+17.0+17.9+18.3
SurfaceArrhenius(A=(2.92e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -228.96
S298 (cal/mol*K) = -25.80
G298 (kcal/mol) = -221.28
! Template reaction: Surface_Dissociation ! Flux pairs: C2OX2(841), COX(60); C2OX2(841), CX(31); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+C2OX2(841)=CX(31)+COX(60) 2.920000e+24 -0.213 12.978
2118. O*(11) + C2HX2(443) ⇔ CX(31) + CHOX2(61) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -123.30
S298 (cal/mol*K) = -6.48
G298 (kcal/mol) = -121.37
! Template reaction: Surface_Abstraction ! Flux pairs: C2HX2(443), CHOX2(61); O*(11), CX(31); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+C2HX2(443)=CX(31)+CHOX2(61) 3.298000e+21 0.000 0.000
2121. SX(323) ⇔ CX(31) + CHOX2(61) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -235.49
S298 (cal/mol*K) = -22.21
G298 (kcal/mol) = -228.87
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(323), CX(31); SX(323), CHOX2(61); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(323)=CX(31)+CHOX2(61) 8.960000e+10 0.422 0.000
2122. X(1) + SX(444) ⇔ CX(31) + CHOX2(61) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -180.32
S298 (cal/mol*K) = 48.44
G298 (kcal/mol) = -194.75
! Template reaction: Surface_Dissociation ! Flux pairs: SX(444), CHOX2(61); SX(444), CX(31); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(444)=CX(31)+CHOX2(61) 1.460000e+24 -0.213 12.978
2123. O*(11) + SX(408) ⇔ CX(31) + SX(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -98.52
S298 (cal/mol*K) = -5.00
G298 (kcal/mol) = -97.03
! Template reaction: Surface_Abstraction ! Flux pairs: SX(408), SX(53); O*(11), CX(31); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(408)=CX(31)+SX(53) 3.298000e+21 0.000 0.000
2124. X(1) + SX(842) ⇔ CX(31) + SX(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -70.97
S298 (cal/mol*K) = -27.19
G298 (kcal/mol) = -62.87
! Template reaction: Surface_Dissociation ! Flux pairs: SX(842), SX(53); SX(842), CX(31); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(842)=CX(31)+SX(53) 7.359755e+22 -0.106 6.489
2125. X(1) + SX(409) ⇔ CX(31) + SX(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -156.45
S298 (cal/mol*K) = 19.99
G298 (kcal/mol) = -162.41
! Template reaction: Surface_Dissociation ! Flux pairs: SX(409), SX(53); SX(409), CX(31); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(409)=CX(31)+SX(53) 1.460000e+24 -0.213 12.978
2126. O*(11) + SX(423) ⇔ CX(31) + HOCOX(62) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -109.09
S298 (cal/mol*K) = -10.67
G298 (kcal/mol) = -105.91
! Template reaction: Surface_Abstraction ! Flux pairs: SX(423), HOCOX(62); O*(11), CX(31); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(423)=CX(31)+HOCOX(62) 3.298000e+21 0.000 0.000
2129. SX(388) ⇔ CX(31) + HOCOX(62) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -185.43
S298 (cal/mol*K) = -21.79
G298 (kcal/mol) = -178.93
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(388), CX(31); SX(388), HOCOX(62); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(388)=CX(31)+HOCOX(62) 8.960000e+10 0.422 0.000
2130. X(1) + SX(424) ⇔ CX(31) + HOCOX(62) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -171.04
S298 (cal/mol*K) = 25.04
G298 (kcal/mol) = -178.50
! Template reaction: Surface_Dissociation ! Flux pairs: SX(424), HOCOX(62); SX(424), CX(31); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(424)=CX(31)+HOCOX(62) 1.460000e+24 -0.213 12.978
2133. SX(408) ⇔ CX(31) + CH2OX(176) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -58.73
S298 (cal/mol*K) = -1.17
G298 (kcal/mol) = -58.39
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(408), CX(31); SX(408), CH2OX(176); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(408)=CX(31)+CH2OX(176) 8.960000e+10 0.422 0.000
2134. SX(423) ⇔ CX(31) + CHOX(175) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -125.12
S298 (cal/mol*K) = -11.62
G298 (kcal/mol) = -121.66
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(423), CX(31); SX(423), CHOX(175); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(423)=CX(31)+CHOX(175) 8.960000e+10 0.422 0.000
2135. X(1) + SX(839) ⇔ CX(31) + CH3OX(46) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -8.88
S298 (cal/mol*K) = -13.20
G298 (kcal/mol) = -4.94
! Template reaction: Surface_Dissociation ! Flux pairs: SX(839), CH3OX(46); SX(839), CX(31); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(839)=CX(31)+CH3OX(46) 7.359755e+22 -0.106 6.489
2136. C2HX2(443) ⇔ CX(31) + CHX(32) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -115.97
S298 (cal/mol*K) = -8.53
G298 (kcal/mol) = -113.43
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: C2HX2(443), CX(31); C2HX2(443), CHX(32); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation C2HX2(443)=CX(31)+CHX(32) 8.960000e+10 0.422 0.000
2137. SX(454) ⇔ CX(31) + CH2X(63) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -50.64
S298 (cal/mol*K) = -3.41
G298 (kcal/mol) = -49.62
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(454), CX(31); SX(454), CH2X(63); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(454)=CX(31)+CH2X(63) 8.960000e+10 0.422 0.000
2138. X(1) + C2H3X(838) ⇔ CX(31) + CH3X(55) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.8+13.7+15.3+16.1
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(93.6115,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 22.37
S298 (cal/mol*K) = 4.72
G298 (kcal/mol) = 20.97
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3X(838), CH3X(55); C2H3X(838), CX(31); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+C2H3X(838)=CX(31)+CH3X(55) 7.359755e+22 -0.106 22.374
2139. CH2X(63) + SX(193) ⇔ CX(31) + SX(57) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -114.96
S298 (cal/mol*K) = 40.81
G298 (kcal/mol) = -127.13
! Template reaction: Surface_Abstraction ! Flux pairs: SX(193), SX(57); CH2X(63), CX(31); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CH2X(63)+SX(193)=CX(31)+SX(57) 1.390000e+21 0.101 4.541
2140. CHX(32) + SX(205) ⇔ CX(31) + SX(57) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*#C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -30.27
S298 (cal/mol*K) = -1.47
G298 (kcal/mol) = -29.83
! Template reaction: Surface_Abstraction ! Flux pairs: CHX(32), SX(57); SX(205), CX(31); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*#C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHX(32)+SX(205)=CX(31)+SX(57) 1.390000e+21 0.101 4.541
2141. X(1) + SX(843) ⇔ CX(31) + SX(57) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.9+15.7+16.6+17.1
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(54.5263,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 13.03
S298 (cal/mol*K) = -11.24
G298 (kcal/mol) = 16.38
! Template reaction: Surface_Dissociation ! Flux pairs: SX(843), SX(57); SX(843), CX(31); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(843)=CX(31)+SX(57) 7.359755e+22 -0.106 13.032
2142. SX(205) + SX(466) ⇔ CX(31) + SX(166) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -111.53
S298 (cal/mol*K) = 64.56
G298 (kcal/mol) = -130.77
! Template reaction: Surface_Abstraction ! Flux pairs: SX(466), SX(166); SX(205), CX(31); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction SX(205)+SX(466)=CX(31)+SX(166) 1.390000e+21 0.101 4.541
2143. SX(193) + SX(441) ⇔ CX(31) + SX(166) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -163.05
S298 (cal/mol*K) = 43.75
G298 (kcal/mol) = -176.09
! Template reaction: Surface_Abstraction ! Flux pairs: SX(193), SX(166); SX(441), CX(31); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction SX(193)+SX(441)=CX(31)+SX(166) 1.390000e+21 0.101 4.541
2144. CHX(32) + SX(500) ⇔ CX(31) + SX(166) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*#C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -1.97
S298 (cal/mol*K) = 14.53
G298 (kcal/mol) = -6.30
! Template reaction: Surface_Abstraction ! Flux pairs: CHX(32), SX(166); SX(500), CX(31); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*#C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHX(32)+SX(500)=CX(31)+SX(166) 1.390000e+21 0.101 4.541
2145. X(1) + SX(844) ⇔ CX(31) + SX(166) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.9+15.2+16.3+16.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(64.3895,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 15.39
S298 (cal/mol*K) = -4.84
G298 (kcal/mol) = 16.83
! Template reaction: Surface_Dissociation ! Flux pairs: SX(844), SX(166); SX(844), CX(31); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(844)=CX(31)+SX(166) 7.359755e+22 -0.106 15.389
2146. CH2X(63) + SX(433) ⇔ CX(31) + SX(222) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -71.08
S298 (cal/mol*K) = 37.54
G298 (kcal/mol) = -82.26
! Template reaction: Surface_Abstraction ! Flux pairs: SX(433), SX(222); CH2X(63), CX(31); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CH2X(63)+SX(433)=CX(31)+SX(222) 1.390000e+21 0.101 4.541
2147. CHX(32) + SX(434) ⇔ CX(31) + SX(222) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*#C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -31.87
S298 (cal/mol*K) = 0.16
G298 (kcal/mol) = -31.92
! Template reaction: Surface_Abstraction ! Flux pairs: CHX(32), SX(222); SX(434), CX(31); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*#C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHX(32)+SX(434)=CX(31)+SX(222) 1.390000e+21 0.101 4.541
2148. X(1) + SX(845) ⇔ CX(31) + SX(222) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+16.0+16.8+17.2
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(49.0779,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 11.73
S298 (cal/mol*K) = -9.85
G298 (kcal/mol) = 14.66
! Template reaction: Surface_Dissociation ! Flux pairs: SX(845), SX(222); SX(845), CX(31); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(845)=CX(31)+SX(222) 7.359755e+22 -0.106 11.730
2149. CHX(32) + SX(177) ⇔ CX(31) + CH3O2X(49) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*#C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -1.97
S298 (cal/mol*K) = 14.53
G298 (kcal/mol) = -6.30
! Template reaction: Surface_Abstraction ! Flux pairs: CHX(32), CH3O2X(49); SX(177), CX(31); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*#C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHX(32)+SX(177)=CX(31)+CH3O2X(49) 1.390000e+21 0.101 4.541
2150. X(1) + SX(846) ⇔ CX(31) + CH3O2X(49) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+14.6+15.9+16.6
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(75.1082,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 17.95
S298 (cal/mol*K) = -4.31
G298 (kcal/mol) = 19.24
! Template reaction: Surface_Dissociation ! Flux pairs: SX(846), CH3O2X(49); SX(846), CX(31); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(846)=CX(31)+CH3O2X(49) 7.359755e+22 -0.106 17.951
2152. CX(31) + CH4X(472) ⇔ H*(10) + C2H3X(838) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+10.1+12.4+13.5
SurfaceArrhenius(A=(4.14787e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*$C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -19.63
S298 (cal/mol*K) = -27.45
G298 (kcal/mol) = -11.45
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*$C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CX(31)+CH4X(472)=H*(10)+C2H3X(838) 4.147872e+17 0.937 29.088
2153. O*(11) + SX(454) ⇔ CX(31) + CH2OX2(52) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -58.03
S298 (cal/mol*K) = 0.71
G298 (kcal/mol) = -58.24
! Template reaction: Surface_Abstraction ! Flux pairs: SX(454), CH2OX2(52); O*(11), CX(31); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(454)=CX(31)+CH2OX2(52) 3.298000e+21 0.000 0.000
2154. X(1) + SX(283) ⇔ CX(31) + CH2OX2(52) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -35.22
S298 (cal/mol*K) = -18.36
G298 (kcal/mol) = -29.75
! Template reaction: Surface_Dissociation ! Flux pairs: SX(283), CH2OX2(52); SX(283), CX(31); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(283)=CX(31)+CH2OX2(52) 7.359755e+22 -0.106 6.489
2155. X(1) + SX(284) ⇔ CX(31) + CH2OX2(52) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -112.90
S298 (cal/mol*K) = 48.52
G298 (kcal/mol) = -127.36
! Template reaction: Surface_Dissociation ! Flux pairs: SX(284), CH2OX2(52); SX(284), CX(31); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(284)=CX(31)+CH2OX2(52) 1.460000e+24 -0.213 12.978
2158. SX(630) ⇔ CX(31) + SX(438) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -68.95
S298 (cal/mol*K) = -0.68
G298 (kcal/mol) = -68.75
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(630), CX(31); SX(630), SX(438); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(630)=CX(31)+SX(438) 8.960000e+10 0.422 0.000
2159. SX(661) ⇔ CX(31) + C2HOX(618) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -124.91
S298 (cal/mol*K) = 1.23
G298 (kcal/mol) = -125.28
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(661), CX(31); SX(661), C2HOX(618); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(661)=CX(31)+C2HOX(618) 8.960000e+10 0.422 0.000
2160. X(1) + SX(847) ⇔ CX(31) + SX(449) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -6.89
S298 (cal/mol*K) = 0.17
G298 (kcal/mol) = -6.94
! Template reaction: Surface_Dissociation ! Flux pairs: SX(847), SX(449); SX(847), CX(31); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(847)=CX(31)+SX(449) 7.359755e+22 -0.106 6.489
2161. CX(31) + SX(197) ⇔ CO*(14) + C2H3X(838) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -58.28
S298 (cal/mol*K) = -8.55
G298 (kcal/mol) = -55.74
! Template reaction: Surface_Abstraction ! Flux pairs: SX(197), C2H3X(838); CX(31), CO*(14); ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CX(31)+SX(197)=CO*(14)+C2H3X(838) 2.430000e+21 -0.312 28.418
2162. X(1) + SX(848) ⇔ CX(31) + SX(197) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+10.1+12.9+14.3
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(160.82,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 38.44
S298 (cal/mol*K) = -1.65
G298 (kcal/mol) = 38.93
! Template reaction: Surface_Dissociation ! Flux pairs: SX(848), SX(197); SX(848), CX(31); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(848)=CX(31)+SX(197) 7.359755e+22 -0.106 38.437
2163. CX(31) + SX(199) ⇔ CO*(14) + SX(839) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -47.43
S298 (cal/mol*K) = 5.88
G298 (kcal/mol) = -49.18
! Template reaction: Surface_Abstraction ! Flux pairs: SX(199), SX(839); CX(31), CO*(14); ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CX(31)+SX(199)=CO*(14)+SX(839) 2.430000e+21 -0.312 28.418
2164. X(1) + SX(849) ⇔ CX(31) + SX(199) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+10.4+13.1+14.4
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(156.609,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 155.7 to 156.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 37.21
S298 (cal/mol*K) = -5.51
G298 (kcal/mol) = 38.85
! Template reaction: Surface_Dissociation ! Flux pairs: SX(849), SX(199); SX(849), CX(31); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 155.7 to 156.6 kJ/mol to match endothermicity of reaction. X(1)+SX(849)=CX(31)+SX(199) 7.359755e+22 -0.106 37.430
2165. C2X2(840) ⇔ CX(31) + CX(31) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -138.93
S298 (cal/mol*K) = -1.21
G298 (kcal/mol) = -138.57
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: C2X2(840), CX(31); C2X2(840), CX(31); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation C2X2(840)=CX(31)+CX(31) 8.960000e+10 0.422 0.000
2166. X(1) + S(850) ⇔ SX(403) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -44.61
S298 (cal/mol*K) = -41.10
G298 (kcal/mol) = -32.36
! Template reaction: Surface_Adsorption_Single ! Flux pairs: S(850), SX(403); X(1), SX(403); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+S(850)=SX(403) 8.500e-01 0.000 0.000 STICK
2167. H*(10) + S(204) ⇔ SX(403) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -30.16
S298 (cal/mol*K) = -37.89
G298 (kcal/mol) = -18.87
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: H*(10), SX(403); S(204), SX(403); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+S(204)=SX(403) 1.000e-01 0.000 17.462 STICK
2168. H*(10) + S(776) ⇔ SX(403) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;C=C] for rate rule [*H;C=C] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -44.93
S298 (cal/mol*K) = -39.91
G298 (kcal/mol) = -33.04
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: H*(10), SX(403); S(776), SX(403); ! Estimated using template [Adsorbate1;C=C] for rate rule [*H;C=C] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+S(776)=SX(403) 5.000e-02 0.000 17.462 STICK
2169. SX(403) ⇔ SX(122) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2+1.4+4.9+6.7
SurfaceArrhenius(A=(1.11289e+12,'s^-1'), n=0, Ea=(203.805,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 family: Surface_Migration""")
H298 (kcal/mol) = 48.71
S298 (cal/mol*K) = 1.79
G298 (kcal/mol) = 48.18
! Template reaction: Surface_Migration ! Flux pairs: SX(403), SX(122); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Migration SX(403)=SX(122) 1.112889e+12 0.000 48.711
2170. X(1) + SX(403) ⇔ H*(10) + SX(417) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.4+7.6+10.9+12.6
SurfaceArrhenius(A=(3.71e+17,'m^2/(mol*s)'), n=0, Ea=(191.425,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 48 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 0.0 to 191.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 45.65
S298 (cal/mol*K) = 10.90
G298 (kcal/mol) = 42.40
! Template reaction: Surface_Dissociation ! Flux pairs: SX(403), SX(417); SX(403), H*(10); ! From training reaction 48 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 0.0 to 191.4 kJ/mol to match endothermicity of reaction. X(1)+SX(403)=H*(10)+SX(417) 3.710000e+21 0.000 45.752
2171. CO2(4) + SX(403) ⇔ SX(851) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(142.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 137.3 to 142.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 32.82
S298 (cal/mol*K) = -19.11
G298 (kcal/mol) = 38.51
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(851); SX(403), SX(851); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 137.3 to 142.1 kJ/mol to match endothermicity of reaction. CO2(4)+SX(403)=SX(851) 1.000e-01 0.000 33.963 STICK
2172. CO2(4) + SX(403) ⇔ SX(852) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(117.608,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 112.6 to 117.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.91
S298 (cal/mol*K) = -17.92
G298 (kcal/mol) = 32.25
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(852); SX(403), SX(852); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 112.6 to 117.6 kJ/mol to match endothermicity of reaction. CO2(4)+SX(403)=SX(852) 1.000e-01 0.000 28.109 STICK
2173. CH2O(6) + SX(403) ⇔ SX(853) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(106.107,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 102.0 to 106.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 24.37
S298 (cal/mol*K) = -25.68
G298 (kcal/mol) = 32.02
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(853); SX(403), SX(853); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 102.0 to 106.1 kJ/mol to match endothermicity of reaction. CH2O(6)+SX(403)=SX(853) 5.000e-02 0.000 25.360 STICK
2174. CH2O(6) + SX(403) ⇔ SX(854) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -4.69
S298 (cal/mol*K) = -27.98
G298 (kcal/mol) = 3.65
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(854); SX(403), SX(854); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+SX(403)=SX(854) 5.000e-02 0.000 17.462 STICK
2175. HCOOH(7) + SX(403) ⇔ SX(855) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(116.436,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 112.6 to 116.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.92
S298 (cal/mol*K) = -16.01
G298 (kcal/mol) = 31.69
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(855); SX(403), SX(855); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 112.6 to 116.4 kJ/mol to match endothermicity of reaction. HCOOH(7)+SX(403)=SX(855) 5.000e-02 0.000 27.829 STICK
2176. HCOOH(7) + SX(403) ⇔ SX(856) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(76.8563,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 74.0 to 76.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.68
S298 (cal/mol*K) = -18.87
G298 (kcal/mol) = 23.30
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(856); SX(403), SX(856); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 74.0 to 76.9 kJ/mol to match endothermicity of reaction. HCOOH(7)+SX(403)=SX(856) 5.000e-02 0.000 18.369 STICK
2177. SX(403) + HCOOCH3(9) ⇔ SX(857) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(119.445,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 116.0 to 119.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.73
S298 (cal/mol*K) = -18.00
G298 (kcal/mol) = 33.09
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(857); SX(403), SX(857); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 116.0 to 119.4 kJ/mol to match endothermicity of reaction. SX(403)+HCOOCH3(9)=SX(857) 5.000e-02 0.000 28.548 STICK
2178. SX(403) + HCOOCH3(9) ⇔ SX(858) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(79.8661,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 77.4 to 79.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.49
S298 (cal/mol*K) = -20.86
G298 (kcal/mol) = 24.71
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(858); SX(403), SX(858); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 77.4 to 79.9 kJ/mol to match endothermicity of reaction. SX(403)+HCOOCH3(9)=SX(858) 5.000e-02 0.000 19.088 STICK
2179. X(1) + X(1) + C2H4O2(70) ⇔ H*(10) + SX(403) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -17.92
S298 (cal/mol*K) = -40.02
G298 (kcal/mol) = -6.00
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O2(70), H*(10); C2H4O2(70), SX(403); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H4O2(70)=H*(10)+SX(403) 1.600e-02 0.000 0.000 STICK
2180. HO2X(180) + SX(438) ⇔ O*(11) + SX(403) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -44.73
S298 (cal/mol*K) = -7.46
G298 (kcal/mol) = -42.50
! Template reaction: Surface_Abstraction ! Flux pairs: HO2X(180), SX(403); SX(438), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction HO2X(180)+SX(438)=O*(11)+SX(403) 1.390000e+21 0.101 4.541
2181. O*(11) + SX(403) ⇔ OH*(12) + SX(417) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.6+7.0+10.5+12.2
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(201.919,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 39 used for O;*-C-H Exact match found for rate rule [O;*-C-H] Euclidian distance = 0 family: Surface_Abstraction Ea raised from 0.0 to 201.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 48.42
S298 (cal/mol*K) = 15.31
G298 (kcal/mol) = 43.85
! Template reaction: Surface_Abstraction ! Flux pairs: SX(403), OH*(12); O*(11), SX(417); ! From training reaction 39 used for O;*-C-H ! Exact match found for rate rule [O;*-C-H] ! Euclidian distance = 0 ! family: Surface_Abstraction ! Ea raised from 0.0 to 201.9 kJ/mol to match endothermicity of reaction. O*(11)+SX(403)=OH*(12)+SX(417) 3.298000e+21 0.000 48.260
2182. X(1) + SX(148) ⇔ O*(11) + SX(403) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.2+14.6+15.4+15.8
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(45.3481,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -19.86
S298 (cal/mol*K) = -19.68
G298 (kcal/mol) = -13.99
! Template reaction: Surface_Dissociation ! Flux pairs: SX(148), SX(403); SX(148), O*(11); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(148)=O*(11)+SX(403) 8.733000e+20 0.000 10.838
2183. X(1) + X(1) + S(571) ⇔ OH*(12) + SX(403) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -0.31
S298 (cal/mol*K) = -46.13
G298 (kcal/mol) = 13.44
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(571), SX(403); S(571), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(571)=OH*(12)+SX(403) 1.600e-02 0.000 0.000 STICK
2184. CH2OX(176) + SX(192) ⇔ CO*(14) + SX(403) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -49.38
S298 (cal/mol*K) = -7.51
G298 (kcal/mol) = -47.15
! Template reaction: Surface_Abstraction ! Flux pairs: SX(192), SX(403); CH2OX(176), CO*(14); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2OX(176)+SX(192)=CO*(14)+SX(403) 1.390000e+21 0.101 4.541
2185. HCO*(16) + SX(417) ⇔ CO*(14) + SX(403) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.5+17.0+17.2+17.2
SurfaceArrhenius(A=(2.14108e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -65.73
S298 (cal/mol*K) = -17.45
G298 (kcal/mol) = -60.53
! Template reaction: Surface_Abstraction ! Flux pairs: HCO*(16), SX(403); SX(417), CO*(14); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HCO*(16)+SX(417)=CO*(14)+SX(403) 2.141079e+21 0.051 2.271
2186. X(1) + SX(859) ⇔ CO*(14) + SX(403) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -48.86
S298 (cal/mol*K) = -14.81
G298 (kcal/mol) = -44.45
! Template reaction: Surface_Dissociation ! Flux pairs: SX(859), SX(403); SX(859), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(859)=CO*(14)+SX(403) 7.359755e+22 -0.106 6.489
2187. CO*(14) + SX(403) ⇔ X(1) + SX(860) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.7-9.1-0.2+4.2
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(510.396,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 509.3 to 510.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 121.73
S298 (cal/mol*K) = -8.14
G298 (kcal/mol) = 124.16
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(403), SX(860); CO*(14), SX(860); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 509.3 to 510.4 kJ/mol to match endothermicity of reaction. CO*(14)+SX(403)=X(1)+SX(860) 3.799000e+21 0.000 121.988
2188. CO2*(15) + SX(403) ⇔ X(1) + SX(851) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+12.1+14.1+15.1
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(115.658,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 110.2 to 115.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.35
S298 (cal/mol*K) = 3.42
G298 (kcal/mol) = 25.33
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(403), SX(851); CO2*(15), SX(851); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 110.2 to 115.7 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(403)=X(1)+SX(851) 1.243000e+22 0.000 27.643
2189. CO2*(15) + SX(403) ⇔ X(1) + SX(852) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+7.5+10.7+12.3
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(188.317,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 20.44
S298 (cal/mol*K) = 4.61
G298 (kcal/mol) = 19.07
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(403), SX(852); CO2*(15), SX(852); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+SX(403)=X(1)+SX(852) 7.849146e+22 -0.517 45.009
2190. CO2*(15) + SX(403) ⇔ CHO3X(93) + SX(438) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 5.44
S298 (cal/mol*K) = -4.69
G298 (kcal/mol) = 6.83
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(403)=CHO3X(93)+SX(438) 3.628000e+20 0.000 9.685
2191. CO2*(15) + SX(403) ⇔ CH2OX(176) + C2HO3X(95) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.5+7.5+10.5+12.0
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(172.774,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 170.3 to 172.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 40.71
S298 (cal/mol*K) = -0.62
G298 (kcal/mol) = 40.90
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 170.3 to 172.8 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(403)=CH2OX(176)+C2HO3X(95) 3.628000e+20 0.000 41.294
2192. CO2*(15) + SX(403) ⇔ HCOO*(17) + SX(417) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.9+0.3+5.7+8.4
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(310.954,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-H] for rate rule [O=C=O;*C-H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 74.32
S298 (cal/mol*K) = 8.59
G298 (kcal/mol) = 71.76
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-H] for rate rule [O=C=O;*C-H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(403)=HCOO*(17)+SX(417) 3.628000e+20 0.000 74.320
2193. CO2*(15) + SX(403) ⇔ CHO3X(94) + SX(438) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.8+2.4+7.1+9.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(271.49,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 64.89
S298 (cal/mol*K) = -2.69
G298 (kcal/mol) = 65.69
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(403)=CHO3X(94)+SX(438) 3.628000e+20 0.000 64.888
2194. CO2*(15) + SX(403) ⇔ CH2OX(176) + C2HO3X(96) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.4+12.5+13.9+14.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(77.6788,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 73.9 to 77.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.66
S298 (cal/mol*K) = 2.73
G298 (kcal/mol) = 16.84
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 73.9 to 77.7 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(403)=CH2OX(176)+C2HO3X(96) 3.628000e+20 0.000 18.566
2195. CO2*(15) + SX(403) ⇔ COOH*(18) + SX(417) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.2+4.7+8.6+10.6
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(227.771,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [CO2;*C-H] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 226.4 to 227.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 54.10
S298 (cal/mol*K) = 8.85
G298 (kcal/mol) = 51.46
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [CO2;*C-H] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 226.4 to 227.8 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(403)=COOH*(18)+SX(417) 3.628000e+20 0.000 54.439
2196. X(1) + X(1) + S(861) ⇔ HCO*(16) + SX(403) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.032, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -36.68
S298 (cal/mol*K) = -42.55
G298 (kcal/mol) = -24.00
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(861), SX(403); S(861), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(861)=HCO*(16)+SX(403) 3.200e-02 0.000 0.000 STICK
2197. HCO*(16) + SX(403) ⇔ X(1) + SX(862) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.1+0.4+5.9+8.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(315.477,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 314.8 to 315.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 75.25
S298 (cal/mol*K) = 7.66
G298 (kcal/mol) = 72.96
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(403), SX(862); HCO*(16), SX(862); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 314.8 to 315.5 kJ/mol to match endothermicity of reaction. HCO*(16)+SX(403)=X(1)+SX(862) 7.620000e+20 0.000 75.401
2198. X(1) + X(1) + S(863) ⇔ HCOO*(17) + SX(403) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(22.9828,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 23.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 7.28
S298 (cal/mol*K) = -39.64
G298 (kcal/mol) = 19.10
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(863), SX(403); S(863), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 23.0 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(863)=HCOO*(17)+SX(403) 8.000e-03 0.000 5.493 STICK
2199. X(1) + X(1) + S(864) ⇔ COOH*(18) + SX(403) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -5.44
S298 (cal/mol*K) = -38.80
G298 (kcal/mol) = 6.12
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(864), SX(403); S(864), COOH*(18); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(864)=COOH*(18)+SX(403) 1.600e-02 0.000 0.000 STICK
2200. COOH*(18) + SX(403) ⇔ X(1) + SX(865) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+9.3+11.8+13.1
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(144.856,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 140.3 to 144.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 33.54
S298 (cal/mol*K) = -2.16
G298 (kcal/mol) = 34.18
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(403), SX(865); COOH*(18), SX(865); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 140.3 to 144.9 kJ/mol to match endothermicity of reaction. COOH*(18)+SX(403)=X(1)+SX(865) 7.620000e+20 0.000 34.621
2201. CH2O*(19) + SX(403) ⇔ X(1) + SX(853) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+10.3+13.0+14.4
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(156.734,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 154.2 to 156.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 36.86
S298 (cal/mol*K) = -6.22
G298 (kcal/mol) = 38.71
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(403), SX(853); CH2O*(19), SX(853); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 154.2 to 156.7 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(403)=X(1)+SX(853) 3.061600e+22 0.000 37.460
2202. CH2O*(19) + SX(403) ⇔ X(1) + SX(854) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 7.80
S298 (cal/mol*K) = -8.52
G298 (kcal/mol) = 10.34
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(403), SX(854); CH2O*(19), SX(854); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(19)+SX(403)=X(1)+SX(854) 3.234000e+23 0.000 18.910
2204. CH2O*(19) + SX(403) ⇔ CH2OX(176) + SX(122) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+8.1+10.8+12.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(156.288,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 154.9 to 156.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 37.02
S298 (cal/mol*K) = -16.86
G298 (kcal/mol) = 42.05
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 154.9 to 156.3 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(403)=CH2OX(176)+SX(122) 1.814000e+20 0.000 37.354
2205. CH2O*(19) + SX(403) ⇔ CH3O*(20) + SX(417) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.0+4.6+8.5+10.4
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(222.474,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 221.0 to 222.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 52.82
S298 (cal/mol*K) = -6.68
G298 (kcal/mol) = 54.81
! Template reaction: Surface_Adsorption_Abstraction_vdW ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 221.0 to 222.5 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(403)=CH3O*(20)+SX(417) 1.814000e+20 0.000 53.172
2206. CH2O*(19) + SX(403) ⇔ CH3O2X(48) + SX(438) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.5+4.4+8.3+10.3
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(227.369,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 227.1 to 227.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 54.28
S298 (cal/mol*K) = -10.87
G298 (kcal/mol) = 57.52
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 227.1 to 227.4 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(403)=CH3O2X(48)+SX(438) 1.814000e+20 0.000 54.343
2208. CH2O*(19) + SX(403) ⇔ CH3OX(46) + SX(417) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+11.2+12.9+13.7
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(97.2695,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 94.8 to 97.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.67
S298 (cal/mol*K) = -6.46
G298 (kcal/mol) = 24.59
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 94.8 to 97.3 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(403)=CH3OX(46)+SX(417) 1.814000e+20 0.000 23.248
2209. X(1) + X(1) + S(866) ⇔ CH3O*(20) + SX(403) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -6.79
S298 (cal/mol*K) = -47.54
G298 (kcal/mol) = 7.38
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(866), SX(403); S(866), CH3O*(20); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(866)=CH3O*(20)+SX(403) 8.000e-03 0.000 0.000 STICK
2210. X(1) + X(1) + S(867) ⇔ CH3O2*(21) + SX(403) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = 1.22
S298 (cal/mol*K) = -39.21
G298 (kcal/mol) = 12.90
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(867), SX(403); S(867), CH3O2*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(867)=CH3O2*(21)+SX(403) 8.000e-03 0.000 0.000 STICK
2211. CO2X(51) + SX(403) ⇔ X(1) + SX(868) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.5+1.7+6.7+9.3
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(290.964,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 286.8 to 291.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 68.55
S298 (cal/mol*K) = 14.81
G298 (kcal/mol) = 64.14
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(403), SX(868); CO2X(51), SX(868); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 286.8 to 291.0 kJ/mol to match endothermicity of reaction. CO2X(51)+SX(403)=X(1)+SX(868) 7.620000e+20 0.000 69.542
2212. CH2OX(176) + SX(279) ⇔ COX(60) + SX(403) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -48.46
S298 (cal/mol*K) = -6.41
G298 (kcal/mol) = -46.55
! Template reaction: Surface_Abstraction ! Flux pairs: SX(279), SX(403); CH2OX(176), COX(60); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2OX(176)+SX(279)=COX(60)+SX(403) 1.390000e+21 0.101 4.541
2213. CHOX2(61) + SX(417) ⇔ COX(60) + SX(403) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -64.81
S298 (cal/mol*K) = -16.36
G298 (kcal/mol) = -59.93
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX2(61), SX(403); SX(417), COX(60); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHOX2(61)+SX(417)=COX(60)+SX(403) 1.390000e+21 0.101 4.541
2214. X(1) + SX(869) ⇔ COX(60) + SX(403) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -47.94
S298 (cal/mol*K) = -13.72
G298 (kcal/mol) = -43.85
! Template reaction: Surface_Dissociation ! Flux pairs: SX(869), SX(403); SX(869), COX(60); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(869)=COX(60)+SX(403) 7.359755e+22 -0.106 6.489
2215. CH2OX(176) + SX(309) ⇔ CHOX2(61) + SX(403) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -38.41
S298 (cal/mol*K) = -1.72
G298 (kcal/mol) = -37.90
! Template reaction: Surface_Abstraction ! Flux pairs: SX(309), SX(403); CH2OX(176), CHOX2(61); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2OX(176)+SX(309)=CHOX2(61)+SX(403) 1.390000e+21 0.101 4.541
2216. CH2OX2(52) + SX(417) ⇔ CHOX2(61) + SX(403) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -58.27
S298 (cal/mol*K) = -14.28
G298 (kcal/mol) = -54.01
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX2(52), SX(403); SX(417), CHOX2(61); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2OX2(52)+SX(417)=CHOX2(61)+SX(403) 4.282158e+21 0.051 2.271
2217. X(1) + SX(870) ⇔ CHOX2(61) + SX(403) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -35.34
S298 (cal/mol*K) = -10.09
G298 (kcal/mol) = -32.33
! Template reaction: Surface_Dissociation ! Flux pairs: SX(870), SX(403); SX(870), CHOX2(61); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(870)=CHOX2(61)+SX(403) 7.359755e+22 -0.106 6.489
2218. HOCOX(62) + SX(403) ⇔ SX(369) + SX(438) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -61.41
S298 (cal/mol*K) = -3.95
G298 (kcal/mol) = -60.23
! Template reaction: Surface_Abstraction ! Flux pairs: SX(403), SX(369); HOCOX(62), SX(438); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction HOCOX(62)+SX(403)=SX(369)+SX(438) 1.390000e+21 0.101 4.541
2219. HOCOX(62) + SX(403) ⇔ CH2OX(176) + SX(374) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -30.58
S298 (cal/mol*K) = -0.89
G298 (kcal/mol) = -30.31
! Template reaction: Surface_Abstraction ! Flux pairs: SX(403), SX(374); HOCOX(62), CH2OX(176); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HOCOX(62)+SX(403)=CH2OX(176)+SX(374) 1.390000e+21 0.101 4.541
2220. SX(53) + SX(417) ⇔ HOCOX(62) + SX(403) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.5+17.0+17.2+17.2
SurfaceArrhenius(A=(2.14108e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -5.44
S298 (cal/mol*K) = -9.16
G298 (kcal/mol) = -2.71
! Template reaction: Surface_Abstraction ! Flux pairs: SX(53), SX(403); SX(417), HOCOX(62); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction SX(53)+SX(417)=HOCOX(62)+SX(403) 2.141079e+21 0.051 2.271
2221. X(1) + SX(871) ⇔ HOCOX(62) + SX(403) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+10.6+13.3+14.6
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(151.442,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 36.20
S298 (cal/mol*K) = -6.07
G298 (kcal/mol) = 38.00
! Template reaction: Surface_Dissociation ! Flux pairs: SX(871), SX(403); SX(871), HOCOX(62); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(871)=HOCOX(62)+SX(403) 7.359755e+22 -0.106 36.196
2222. CH3OX(46) + SX(417) ⇔ CH2OX(176) + SX(403) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -34.35
S298 (cal/mol*K) = -12.19
G298 (kcal/mol) = -30.72
! Template reaction: Surface_Abstraction ! Flux pairs: CH3OX(46), SX(403); SX(417), CH2OX(176); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH3OX(46)+SX(417)=CH2OX(176)+SX(403) 4.282158e+21 0.051 2.271
2223. X(1) + SX(872) ⇔ CH2OX(176) + SX(403) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -14.02
S298 (cal/mol*K) = -11.96
G298 (kcal/mol) = -10.45
! Template reaction: Surface_Dissociation ! Flux pairs: SX(872), SX(403); SX(872), CH2OX(176); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(872)=CH2OX(176)+SX(403) 7.359755e+22 -0.106 6.489
2224. SX(177) + SX(438) ⇔ CHOX(175) + SX(403) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -32.85
S298 (cal/mol*K) = -1.22
G298 (kcal/mol) = -32.49
! Template reaction: Surface_Abstraction ! Flux pairs: SX(177), SX(403); SX(438), CHOX(175); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction SX(177)+SX(438)=CHOX(175)+SX(403) 2.780000e+21 0.101 4.541
2225. CH2OX(176) + SX(417) ⇔ CHOX(175) + SX(403) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -61.26
S298 (cal/mol*K) = -13.94
G298 (kcal/mol) = -57.10
! Template reaction: Surface_Abstraction ! Flux pairs: SX(417), SX(403); CH2OX(176), CHOX(175); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2OX(176)+SX(417)=CHOX(175)+SX(403) 1.390000e+21 0.101 4.541 DUPLICATE
2226. CH2OX(176) + SX(417) ⇔ CHOX(175) + SX(403) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -61.26
S298 (cal/mol*K) = -13.94
G298 (kcal/mol) = -57.10
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(176), SX(403); SX(417), CHOX(175); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2OX(176)+SX(417)=CHOX(175)+SX(403) 1.390000e+21 0.101 4.541 DUPLICATE
2227. X(1) + SX(873) ⇔ CHOX(175) + SX(403) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -77.40
S298 (cal/mol*K) = -14.73
G298 (kcal/mol) = -73.01
! Template reaction: Surface_Dissociation ! Flux pairs: SX(873), SX(403); SX(873), CHOX(175); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(873)=CHOX(175)+SX(403) 7.359755e+22 -0.106 6.489
2228. X(1) + X(1) + S(615) ⇔ CH3OX(46) + SX(403) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -33.08
S298 (cal/mol*K) = -49.81
G298 (kcal/mol) = -18.23
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(615), SX(403); S(615), CH3OX(46); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(615)=CH3OX(46)+SX(403) 1.600e-02 0.000 0.000 STICK
2231. CH2X(63) + SX(417) ⇔ CHX(32) + SX(403) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -58.32
S298 (cal/mol*K) = -12.22
G298 (kcal/mol) = -54.68
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(63), SX(403); SX(417), CHX(32); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2X(63)+SX(417)=CHX(32)+SX(403) 2.780000e+21 0.101 4.541
2232. X(1) + SX(874) ⇔ CHX(32) + SX(403) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -30.01
S298 (cal/mol*K) = -12.63
G298 (kcal/mol) = -26.25
! Template reaction: Surface_Dissociation ! Flux pairs: SX(874), SX(403); SX(874), CHX(32); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(874)=CHX(32)+SX(403) 7.359755e+22 -0.106 6.489
2233. CH3X(55) + SX(417) ⇔ CH2X(63) + SX(403) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.0+17.5+17.6+17.7
SurfaceArrhenius(A=(6.42324e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -40.99
S298 (cal/mol*K) = -18.93
G298 (kcal/mol) = -35.34
! Template reaction: Surface_Abstraction ! Flux pairs: CH3X(55), SX(403); SX(417), CH2X(63); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction CH3X(55)+SX(417)=CH2X(63)+SX(403) 6.423238e+21 0.051 2.271
2234. X(1) + SX(875) ⇔ CH2X(63) + SX(403) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -11.22
S298 (cal/mol*K) = -20.32
G298 (kcal/mol) = -5.16
! Template reaction: Surface_Dissociation ! Flux pairs: SX(875), SX(403); SX(875), CH2X(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(875)=CH2X(63)+SX(403) 7.359755e+22 -0.106 6.489
2235. X(1) + X(1) + S(876) ⇔ CH3X(55) + SX(403) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -13.29
S298 (cal/mol*K) = -41.73
G298 (kcal/mol) = -0.86
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(876), SX(403); S(876), CH3X(55); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(876)=CH3X(55)+SX(403) 1.600e-02 0.000 0.000 STICK
2236. X(1) + X(1) + S(877) ⇔ SX(57) + SX(403) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -11.17
S298 (cal/mol*K) = -47.85
G298 (kcal/mol) = 3.09
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(877), SX(403); S(877), SX(57); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(877)=SX(57)+SX(403) 1.600e-02 0.000 0.000 STICK
2237. X(1) + X(1) + S(878) ⇔ SX(403) + SX(166) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -8.81
S298 (cal/mol*K) = -41.46
G298 (kcal/mol) = 3.54
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(878), SX(403); S(878), SX(166); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(878)=SX(403)+SX(166) 1.600e-02 0.000 0.000 STICK
2238. X(1) + X(1) + S(879) ⇔ SX(403) + SX(222) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -12.47
S298 (cal/mol*K) = -46.46
G298 (kcal/mol) = 1.37
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(879), SX(403); S(879), SX(222); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(879)=SX(403)+SX(222) 1.600e-02 0.000 0.000 STICK
2239. X(1) + X(1) + S(880) ⇔ CH3O2X(49) + SX(403) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -6.25
S298 (cal/mol*K) = -40.92
G298 (kcal/mol) = 5.94
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(880), SX(403); S(880), CH3O2X(49); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(880)=CH3O2X(49)+SX(403) 1.600e-02 0.000 0.000 STICK
2240. CH2OX(176) + SX(621) ⇔ SX(438) + SX(403) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -10.27
S298 (cal/mol*K) = -6.07
G298 (kcal/mol) = -8.47
! Template reaction: Surface_Abstraction ! Flux pairs: SX(621), SX(403); CH2OX(176), SX(438); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2OX(176)+SX(621)=SX(438)+SX(403) 2.780000e+21 0.101 4.541
2241. SX(417) + SX(449) ⇔ SX(438) + SX(403) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -61.39
S298 (cal/mol*K) = -18.94
G298 (kcal/mol) = -55.74
! Template reaction: Surface_Abstraction ! Flux pairs: SX(449), SX(403); SX(417), SX(438); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction SX(417)+SX(449)=SX(438)+SX(403) 4.282158e+21 0.051 2.271
2242. X(1) + SX(881) ⇔ SX(438) + SX(403) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -16.56
S298 (cal/mol*K) = -14.88
G298 (kcal/mol) = -12.13
! Template reaction: Surface_Dissociation ! Flux pairs: SX(881), SX(403); SX(881), SX(438); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(881)=SX(438)+SX(403) 7.359755e+22 -0.106 6.489
2243. SX(438) + SX(417) ⇔ C2HOX(618) + SX(403) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -61.70
S298 (cal/mol*K) = -8.85
G298 (kcal/mol) = -59.06
! Template reaction: Surface_Abstraction ! Flux pairs: SX(417), SX(403); SX(438), C2HOX(618); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction SX(438)+SX(417)=C2HOX(618)+SX(403) 1.390000e+21 0.101 4.541 DUPLICATE
2244. CH2OX(176) + SX(652) ⇔ C2HOX(618) + SX(403) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -22.98
S298 (cal/mol*K) = 6.56
G298 (kcal/mol) = -24.93
! Template reaction: Surface_Abstraction ! Flux pairs: SX(652), SX(403); CH2OX(176), C2HOX(618); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2OX(176)+SX(652)=C2HOX(618)+SX(403) 2.780000e+21 0.101 4.541
2245. SX(438) + SX(417) ⇔ C2HOX(618) + SX(403) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -61.70
S298 (cal/mol*K) = -8.85
G298 (kcal/mol) = -59.06
! Template reaction: Surface_Abstraction ! Flux pairs: SX(438), SX(403); SX(417), C2HOX(618); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction SX(438)+SX(417)=C2HOX(618)+SX(403) 1.390000e+21 0.101 4.541 DUPLICATE
2246. X(1) + SX(882) ⇔ C2HOX(618) + SX(403) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -39.21
S298 (cal/mol*K) = -5.71
G298 (kcal/mol) = -37.51
! Template reaction: Surface_Dissociation ! Flux pairs: SX(882), SX(403); SX(882), C2HOX(618); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(882)=C2HOX(618)+SX(403) 7.359755e+22 -0.106 6.489
2247. X(1) + X(1) + S(883) ⇔ SX(449) + SX(403) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -15.13
S298 (cal/mol*K) = -42.58
G298 (kcal/mol) = -2.44
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(883), SX(403); S(883), SX(449); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(883)=SX(449)+SX(403) 1.600e-02 0.000 0.000 STICK
2248. X(1) + X(1) + S(884) ⇔ SX(197) + SX(403) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -13.00
S298 (cal/mol*K) = -42.08
G298 (kcal/mol) = -0.46
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(884), SX(403); S(884), SX(197); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(884)=SX(197)+SX(403) 1.600e-02 0.000 0.000 STICK
2249. SX(197) + SX(403) ⇔ X(1) + SX(885) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.8+4.6+8.7+10.7
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(236.023,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 233.4 to 236.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 55.78
S298 (cal/mol*K) = 4.46
G298 (kcal/mol) = 54.45
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(403), SX(885); SX(197), SX(885); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 233.4 to 236.0 kJ/mol to match endothermicity of reaction. SX(197)+SX(403)=X(1)+SX(885) 7.620000e+20 0.000 56.411
2250. X(1) + X(1) + S(886) ⇔ SX(199) + SX(403) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -15.91
S298 (cal/mol*K) = -45.24
G298 (kcal/mol) = -2.43
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(886), SX(403); S(886), SX(199); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(886)=SX(199)+SX(403) 1.600e-02 0.000 0.000 STICK
2251. SX(199) + SX(403) ⇔ X(1) + SX(887) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.4+4.7+8.8+10.8
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(232.739,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 230.8 to 232.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 55.17
S298 (cal/mol*K) = 9.05
G298 (kcal/mol) = 52.47
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(403), SX(887); SX(199), SX(887); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 230.8 to 232.7 kJ/mol to match endothermicity of reaction. SX(199)+SX(403)=X(1)+SX(887) 7.620000e+20 0.000 55.626
2252. CHX(32) + SX(417) ⇔ CX(31) + SX(403) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*#C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -33.19
S298 (cal/mol*K) = -10.65
G298 (kcal/mol) = -30.02
! Template reaction: Surface_Abstraction ! Flux pairs: CHX(32), SX(403); SX(417), CX(31); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*#C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHX(32)+SX(417)=CX(31)+SX(403) 1.390000e+21 0.101 4.541
2253. X(1) + SX(888) ⇔ CX(31) + SX(403) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -0.89
S298 (cal/mol*K) = -16.65
G298 (kcal/mol) = 4.07
! Template reaction: Surface_Dissociation ! Flux pairs: SX(888), SX(403); SX(888), CX(31); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(888)=CX(31)+SX(403) 7.359755e+22 -0.106 6.489
2254. X(1) + X(1) + S(889) ⇔ SX(403) + SX(403) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -25.09
S298 (cal/mol*K) = -53.23
G298 (kcal/mol) = -9.23
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(889), SX(403); S(889), SX(403); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(889)=SX(403)+SX(403) 1.600e-02 0.000 0.000 STICK
2255. X(1) + S(890) ⇔ SX(450) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -41.64
S298 (cal/mol*K) = -32.73
G298 (kcal/mol) = -31.89
! Template reaction: Surface_Adsorption_Single ! Flux pairs: S(890), SX(450); X(1), SX(450); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+S(890)=SX(450) 8.500e-01 0.000 0.000 STICK
2256. OH*(12) + C2H2O(683) ⇔ SX(450) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;C=C] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -48.50
S298 (cal/mol*K) = -31.34
G298 (kcal/mol) = -39.17
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: OH*(12), SX(450); C2H2O(683), SX(450); ! Estimated using an average for rate rule [Adsorbate1;C=C] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+C2H2O(683)=SX(450) 5.000e-02 0.000 17.462 STICK
2258. X(1) + SX(450) ⇔ H*(10) + SX(439) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.7+15.8+16.5+16.8
SurfaceArrhenius(A=(7.42e+17,'m^2/(mol*s)'), n=0, Ea=(39.4875,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 48 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation Ea raised from 0.0 to 39.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 9.33
S298 (cal/mol*K) = -6.33
G298 (kcal/mol) = 11.22
! Template reaction: Surface_Dissociation ! Flux pairs: SX(450), SX(439); SX(450), H*(10); ! From training reaction 48 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation ! Ea raised from 0.0 to 39.5 kJ/mol to match endothermicity of reaction. X(1)+SX(450)=H*(10)+SX(439) 7.420000e+21 0.000 9.438
2259. CO2(4) + SX(450) ⇔ SX(891) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(98.8157,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 95.3 to 98.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.77
S298 (cal/mol*K) = -30.21
G298 (kcal/mol) = 31.77
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(891); SX(450), SX(891); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 95.3 to 98.8 kJ/mol to match endothermicity of reaction. CO2(4)+SX(450)=SX(891) 1.000e-01 0.000 23.618 STICK
2260. CO2(4) + SX(450) ⇔ SX(892) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(108.051,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 103.7 to 108.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 24.78
S298 (cal/mol*K) = -29.86
G298 (kcal/mol) = 33.67
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(892); SX(450), SX(892); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 103.7 to 108.1 kJ/mol to match endothermicity of reaction. CO2(4)+SX(450)=SX(892) 1.000e-01 0.000 25.825 STICK
2261. CH2O(6) + SX(450) ⇔ SX(893) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 11.57
S298 (cal/mol*K) = -38.06
G298 (kcal/mol) = 22.91
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(893); SX(450), SX(893); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+SX(450)=SX(893) 5.000e-02 0.000 17.462 STICK
2262. CH2O(6) + SX(450) ⇔ SX(894) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -7.24
S298 (cal/mol*K) = -40.87
G298 (kcal/mol) = 4.93
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(894); SX(450), SX(894); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+SX(450)=SX(894) 5.000e-02 0.000 17.462 STICK
2263. HCOOH(7) + SX(450) ⇔ SX(895) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 14.13
S298 (cal/mol*K) = -28.39
G298 (kcal/mol) = 22.59
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(895); SX(450), SX(895); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+SX(450)=SX(895) 5.000e-02 0.000 17.462 STICK
2264. HCOOH(7) + SX(450) ⇔ SX(896) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 15.29
S298 (cal/mol*K) = -32.38
G298 (kcal/mol) = 24.94
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(896); SX(450), SX(896); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+SX(450)=SX(896) 5.000e-02 0.000 17.462 STICK
2265. SX(450) + HCOOCH3(9) ⇔ SX(897) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 14.94
S298 (cal/mol*K) = -30.38
G298 (kcal/mol) = 23.99
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(897); SX(450), SX(897); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond SX(450)+HCOOCH3(9)=SX(897) 5.000e-02 0.000 17.462 STICK
2266. SX(450) + HCOOCH3(9) ⇔ SX(898) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 16.10
S298 (cal/mol*K) = -34.37
G298 (kcal/mol) = 26.34
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(898); SX(450), SX(898); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond SX(450)+HCOOCH3(9)=SX(898) 5.000e-02 0.000 17.462 STICK
2268. CHO3X(93) + CH2X(63) ⇔ O*(11) + SX(450) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -8.14
S298 (cal/mol*K) = 2.17
G298 (kcal/mol) = -8.79
! Template reaction: Surface_Abstraction ! Flux pairs: CHO3X(93), SX(450); CH2X(63), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHO3X(93)+CH2X(63)=O*(11)+SX(450) 1.390000e+21 0.101 4.541
2269. O*(11) + SX(450) ⇔ OH*(12) + SX(439) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.6+15.2+16.1+16.5
SurfaceArrhenius(A=(6.596e+17,'m^2/(mol*s)'), n=0, Ea=(49.9812,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 39 used for O;*-C-H Exact match found for rate rule [O;*-C-H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Ea raised from 0.0 to 50.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 12.10
S298 (cal/mol*K) = -1.91
G298 (kcal/mol) = 12.67
! Template reaction: Surface_Abstraction ! Flux pairs: SX(450), OH*(12); O*(11), SX(439); ! From training reaction 39 used for O;*-C-H ! Exact match found for rate rule [O;*-C-H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Ea raised from 0.0 to 50.0 kJ/mol to match endothermicity of reaction. O*(11)+SX(450)=OH*(12)+SX(439) 6.596000e+21 0.000 11.946
2270. X(1) + SX(125) ⇔ O*(11) + SX(450) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.2+14.6+15.4+15.8
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(45.3481,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -31.78
S298 (cal/mol*K) = 0.55
G298 (kcal/mol) = -31.94
! Template reaction: Surface_Dissociation ! Flux pairs: SX(125), SX(450); SX(125), O*(11); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(125)=O*(11)+SX(450) 8.733000e+20 0.000 10.838
2271. X(1) + X(1) + C2H4O3(86) ⇔ OH*(12) + SX(450) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(6.24062,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 6.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 2.08
S298 (cal/mol*K) = -34.00
G298 (kcal/mol) = 12.21
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O3(86), SX(450); C2H4O3(86), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 6.2 kJ/mol to match endothermicity of reaction. X(1)+X(1)+C2H4O3(86)=OH*(12)+SX(450) 8.000e-03 0.000 1.492 STICK
2272. CH2X(63) + SX(195) ⇔ CO*(14) + SX(450) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -51.21
S298 (cal/mol*K) = 2.40
G298 (kcal/mol) = -51.92
! Template reaction: Surface_Abstraction ! Flux pairs: SX(195), SX(450); CH2X(63), CO*(14); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2X(63)+SX(195)=CO*(14)+SX(450) 1.390000e+21 0.101 4.541
2273. HCO*(16) + SX(439) ⇔ CO*(14) + SX(450) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.5+17.0+17.2+17.2
SurfaceArrhenius(A=(2.14108e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -29.41
S298 (cal/mol*K) = -0.23
G298 (kcal/mol) = -29.34
! Template reaction: Surface_Abstraction ! Flux pairs: HCO*(16), SX(450); SX(439), CO*(14); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HCO*(16)+SX(439)=CO*(14)+SX(450) 2.141079e+21 0.051 2.271
2274. X(1) + SX(899) ⇔ CO*(14) + SX(450) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -38.82
S298 (cal/mol*K) = -3.72
G298 (kcal/mol) = -37.71
! Template reaction: Surface_Dissociation ! Flux pairs: SX(899), SX(450); SX(899), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(899)=CO*(14)+SX(450) 7.359755e+22 -0.106 6.489
2275. CO*(14) + SX(450) ⇔ X(1) + SX(900) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.8-6.1+1.8+5.7
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(453.297,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 452.2 to 453.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 108.07
S298 (cal/mol*K) = -41.26
G298 (kcal/mol) = 120.37
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(450), SX(900); CO*(14), SX(900); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 452.2 to 453.3 kJ/mol to match endothermicity of reaction. CO*(14)+SX(450)=X(1)+SX(900) 3.799000e+21 0.000 108.341
2276. CO2*(15) + SX(450) ⇔ X(1) + SX(891) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.3+13.7+15.2+15.9
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(83.9422,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 16.30
S298 (cal/mol*K) = -7.68
G298 (kcal/mol) = 18.59
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(450), SX(891); CO2*(15), SX(891); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+SX(450)=X(1)+SX(891) 1.243000e+22 0.000 20.063
2277. CO2*(15) + SX(450) ⇔ X(1) + SX(892) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+7.5+10.7+12.3
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(188.317,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 18.31
S298 (cal/mol*K) = -7.33
G298 (kcal/mol) = 20.49
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(450), SX(892); CO2*(15), SX(892); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+SX(450)=X(1)+SX(892) 7.849146e+22 -0.517 45.009
2278. CO2*(15) + SX(450) ⇔ CH2X(63) + C2HO4X(99) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+7.8+10.7+12.2
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(168.369,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 167.1 to 168.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 39.93
S298 (cal/mol*K) = -11.59
G298 (kcal/mol) = 43.38
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 167.1 to 168.4 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(450)=CH2X(63)+C2HO4X(99) 3.628000e+20 0.000 40.241
2279. CO2*(15) + SX(450) ⇔ HCOO*(17) + SX(439) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+8.6+11.3+12.7
SurfaceArrhenius(A=(7.256e+16,'m^2/(mol*s)'), n=0, Ea=(158.996,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-H] for rate rule [O=C=O;*C-H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 38.00
S298 (cal/mol*K) = -8.63
G298 (kcal/mol) = 40.57
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-H] for rate rule [O=C=O;*C-H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(450)=HCOO*(17)+SX(439) 7.256000e+20 0.000 38.001
2280. CO2*(15) + SX(450) ⇔ CH2X(63) + SX(100) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+11.6+13.3+14.1
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(94.958,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 92.4 to 95.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.08
S298 (cal/mol*K) = -8.30
G298 (kcal/mol) = 24.55
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 92.4 to 95.0 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(450)=CH2X(63)+SX(100) 3.628000e+20 0.000 22.696
2281. CO2*(15) + SX(450) ⇔ COOH*(18) + SX(439) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.9+12.9+14.2+14.9
SurfaceArrhenius(A=(7.256e+16,'m^2/(mol*s)'), n=0, Ea=(75.8332,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [CO2;*C-H] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 74.4 to 75.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.78
S298 (cal/mol*K) = -8.37
G298 (kcal/mol) = 20.28
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [CO2;*C-H] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 74.4 to 75.8 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(450)=COOH*(18)+SX(439) 7.256000e+20 0.000 18.125
2282. X(1) + X(1) + S(696) ⇔ HCO*(16) + SX(450) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -26.63
S298 (cal/mol*K) = -32.83
G298 (kcal/mol) = -16.85
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(696), SX(450); S(696), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(696)=HCO*(16)+SX(450) 1.600e-02 0.000 0.000 STICK
2283. HCO*(16) + SX(450) ⇔ X(1) + SX(901) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.0+1.0+6.3+8.9
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(304.837,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 72.86
S298 (cal/mol*K) = -5.85
G298 (kcal/mol) = 74.60
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(450), SX(901); HCO*(16), SX(901); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+SX(450)=X(1)+SX(901) 7.620000e+20 0.000 72.858
2284. X(1) + X(1) + C3H4O4(88) ⇔ HCOO*(17) + SX(450) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(33.7735,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 33.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 9.67
S298 (cal/mol*K) = -26.13
G298 (kcal/mol) = 17.46
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C3H4O4(88), SX(450); C3H4O4(88), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 33.8 kJ/mol to match endothermicity of reaction. X(1)+X(1)+C3H4O4(88)=HCOO*(17)+SX(450) 8.000e-03 0.000 8.072 STICK
2285. X(1) + X(1) + S(902) ⇔ COOH*(18) + SX(450) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.032, n=0, Ea=(15.076,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 15.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 4.60
S298 (cal/mol*K) = -26.32
G298 (kcal/mol) = 12.45
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(902), SX(450); S(902), COOH*(18); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 15.1 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(902)=COOH*(18)+SX(450) 3.200e-02 0.000 3.603 STICK
2286. COOH*(18) + SX(450) ⇔ X(1) + SX(903) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+9.9+12.2+13.4
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(134.065,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 130.3 to 134.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.15
S298 (cal/mol*K) = -15.67
G298 (kcal/mol) = 35.82
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(450), SX(903); COOH*(18), SX(903); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 130.3 to 134.1 kJ/mol to match endothermicity of reaction. COOH*(18)+SX(450)=X(1)+SX(903) 7.620000e+20 0.000 32.042
2287. CH2O*(19) + SX(450) ⇔ X(1) + SX(893) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+13.2+15.0+15.8
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(101.173,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 100.7 to 101.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 24.06
S298 (cal/mol*K) = -18.60
G298 (kcal/mol) = 29.60
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(450), SX(893); CH2O*(19), SX(893); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 100.7 to 101.2 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(450)=X(1)+SX(893) 3.061600e+22 0.000 24.181
2288. CH2O*(19) + SX(450) ⇔ X(1) + SX(894) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 5.24
S298 (cal/mol*K) = -21.40
G298 (kcal/mol) = 11.62
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(450), SX(894); CH2O*(19), SX(894); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(19)+SX(450)=X(1)+SX(894) 3.234000e+23 0.000 18.910
2289. CH2O*(19) + SX(450) ⇔ CH2X(63) + SX(125) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+8.1+10.8+12.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(155.952,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 155.4 to 156.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 37.15
S298 (cal/mol*K) = -25.24
G298 (kcal/mol) = 44.67
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 155.4 to 156.0 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(450)=CH2X(63)+SX(125) 1.814000e+20 0.000 37.273
2290. CH2O*(19) + SX(450) ⇔ CH3O*(20) + SX(439) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.2+12.9+14.1+14.7
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(70.5358,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 69.0 to 70.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 16.50
S298 (cal/mol*K) = -23.90
G298 (kcal/mol) = 23.62
! Template reaction: Surface_Adsorption_Abstraction_vdW ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 69.0 to 70.5 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(450)=CH3O*(20)+SX(439) 3.628000e+20 0.000 16.858
2291. CH2O*(19) + SX(450) ⇔ CH2X(63) + SX(126) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -1.05
S298 (cal/mol*K) = -29.08
G298 (kcal/mol) = 7.61
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+SX(450)=CH2X(63)+SX(126) 1.814000e+20 0.000 9.685
2292. CH2O*(19) + SX(450) ⇔ CH3OX(46) + SX(439) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -13.65
S298 (cal/mol*K) = -23.68
G298 (kcal/mol) = -6.60
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+SX(450)=CH3OX(46)+SX(439) 3.628000e+20 0.000 9.685
2293. X(1) + X(1) + S(904) ⇔ CH3O*(20) + SX(450) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -4.40
S298 (cal/mol*K) = -34.03
G298 (kcal/mol) = 5.74
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(904), SX(450); S(904), CH3O*(20); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(904)=CH3O*(20)+SX(450) 8.000e-03 0.000 0.000 STICK
2294. X(1) + X(1) + S(543) ⇔ CH3O2*(21) + SX(450) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(10.7633,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 10.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 3.61
S298 (cal/mol*K) = -25.69
G298 (kcal/mol) = 11.27
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(543), SX(450); S(543), CH3O2*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 10.8 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(543)=CH3O2*(21)+SX(450) 8.000e-03 0.000 2.572 STICK
2295. CO2X(51) + SX(450) ⇔ X(1) + SX(905) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.5+2.2+7.1+9.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(281.406,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 277.9 to 281.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 66.42
S298 (cal/mol*K) = 2.87
G298 (kcal/mol) = 65.56
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(450), SX(905); CO2X(51), SX(905); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 277.9 to 281.4 kJ/mol to match endothermicity of reaction. CO2X(51)+SX(450)=X(1)+SX(905) 7.620000e+20 0.000 67.258
2296. CH2X(63) + SX(281) ⇔ COX(60) + SX(450) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -50.29
S298 (cal/mol*K) = 3.49
G298 (kcal/mol) = -51.33
! Template reaction: Surface_Abstraction ! Flux pairs: SX(281), SX(450); CH2X(63), COX(60); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2X(63)+SX(281)=COX(60)+SX(450) 1.390000e+21 0.101 4.541
2297. CHOX2(61) + SX(439) ⇔ COX(60) + SX(450) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -28.49
S298 (cal/mol*K) = 0.86
G298 (kcal/mol) = -28.74
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX2(61), SX(450); SX(439), COX(60); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHOX2(61)+SX(439)=COX(60)+SX(450) 1.390000e+21 0.101 4.541
2298. X(1) + SX(906) ⇔ COX(60) + SX(450) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -37.89
S298 (cal/mol*K) = -2.62
G298 (kcal/mol) = -37.11
! Template reaction: Surface_Dissociation ! Flux pairs: SX(906), SX(450); SX(906), COX(60); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(906)=COX(60)+SX(450) 7.359755e+22 -0.106 6.489
2299. CH2X(63) + SX(312) ⇔ CHOX2(61) + SX(450) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -38.45
S298 (cal/mol*K) = 6.65
G298 (kcal/mol) = -40.43
! Template reaction: Surface_Abstraction ! Flux pairs: SX(312), SX(450); CH2X(63), CHOX2(61); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2X(63)+SX(312)=CHOX2(61)+SX(450) 1.390000e+21 0.101 4.541
2300. CH2OX2(52) + SX(439) ⇔ CHOX2(61) + SX(450) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -21.95
S298 (cal/mol*K) = 2.94
G298 (kcal/mol) = -22.82
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX2(52), SX(450); SX(439), CHOX2(61); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2OX2(52)+SX(439)=CHOX2(61)+SX(450) 4.282158e+21 0.051 2.271
2301. X(1) + SX(907) ⇔ CHOX2(61) + SX(450) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -25.29
S298 (cal/mol*K) = -0.38
G298 (kcal/mol) = -25.18
! Template reaction: Surface_Dissociation ! Flux pairs: SX(907), SX(450); SX(907), CHOX2(61); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(907)=CHOX2(61)+SX(450) 7.359755e+22 -0.106 6.489
2302. HOCOX(62) + SX(450) ⇔ CH2X(63) + SX(376) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -31.36
S298 (cal/mol*K) = -13.23
G298 (kcal/mol) = -27.42
! Template reaction: Surface_Abstraction ! Flux pairs: SX(450), SX(376); HOCOX(62), CH2X(63); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HOCOX(62)+SX(450)=CH2X(63)+SX(376) 1.390000e+21 0.101 4.541
2303. HOCOX(62) + SX(450) ⇔ SX(53) + SX(439) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -30.88
S298 (cal/mol*K) = -8.06
G298 (kcal/mol) = -28.48
! Template reaction: Surface_Abstraction ! Flux pairs: SX(450), SX(53); HOCOX(62), SX(439); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction HOCOX(62)+SX(450)=SX(53)+SX(439) 4.282158e+21 0.051 2.271
2304. X(1) + SX(908) ⇔ HOCOX(62) + SX(450) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+8.4+11.8+13.5
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(193.481,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 46.24
S298 (cal/mol*K) = 6.41
G298 (kcal/mol) = 44.33
! Template reaction: Surface_Dissociation ! Flux pairs: SX(908), SX(450); SX(908), HOCOX(62); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(908)=HOCOX(62)+SX(450) 7.359755e+22 -0.106 46.243
2305. CH2X(63) + SX(404) ⇔ CH2OX(176) + SX(450) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = 0.18
S298 (cal/mol*K) = 7.65
G298 (kcal/mol) = -2.10
! Template reaction: Surface_Abstraction ! Flux pairs: SX(404), SX(450); CH2X(63), CH2OX(176); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2X(63)+SX(404)=CH2OX(176)+SX(450) 1.390000e+21 0.101 4.541
2306. CH2OX(176) + SX(450) ⇔ CH3OX(46) + SX(439) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -1.97
S298 (cal/mol*K) = -5.03
G298 (kcal/mol) = -0.47
! Template reaction: Surface_Abstraction ! Flux pairs: SX(450), CH3OX(46); CH2OX(176), SX(439); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2OX(176)+SX(450)=CH3OX(46)+SX(439) 4.282158e+21 0.051 2.271
2307. X(1) + SX(909) ⇔ CH2OX(176) + SX(450) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -1.22
S298 (cal/mol*K) = 0.42
G298 (kcal/mol) = -1.35
! Template reaction: Surface_Dissociation ! Flux pairs: SX(909), SX(450); SX(909), CH2OX(176); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(909)=CH2OX(176)+SX(450) 7.359755e+22 -0.106 6.489
2308. CH2X(63) + SX(418) ⇔ CHOX(175) + SX(450) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -68.10
S298 (cal/mol*K) = 3.24
G298 (kcal/mol) = -69.06
! Template reaction: Surface_Abstraction ! Flux pairs: SX(418), SX(450); CH2X(63), CHOX(175); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2X(63)+SX(418)=CHOX(175)+SX(450) 1.390000e+21 0.101 4.541
2309. CH2OX(176) + SX(439) ⇔ CHOX(175) + SX(450) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -24.94
S298 (cal/mol*K) = 3.29
G298 (kcal/mol) = -25.92
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(176), SX(450); SX(439), CHOX(175); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2OX(176)+SX(439)=CHOX(175)+SX(450) 1.390000e+21 0.101 4.541
2310. X(1) + SX(910) ⇔ CHOX(175) + SX(450) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -64.61
S298 (cal/mol*K) = -2.34
G298 (kcal/mol) = -63.91
! Template reaction: Surface_Dissociation ! Flux pairs: SX(910), SX(450); SX(910), CHOX(175); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(910)=CHOX(175)+SX(450) 7.359755e+22 -0.106 6.489
2311. X(1) + X(1) + S(911) ⇔ CH3OX(46) + SX(450) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -20.28
S298 (cal/mol*K) = -37.43
G298 (kcal/mol) = -9.13
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(911), SX(450); S(911), CH3OX(46); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(911)=CH3OX(46)+SX(450) 1.600e-02 0.000 0.000 STICK
2312. CH2X(63) + SX(439) ⇔ CHX(32) + SX(450) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -22.00
S298 (cal/mol*K) = 5.00
G298 (kcal/mol) = -23.49
! Template reaction: Surface_Abstraction ! Flux pairs: SX(439), SX(450); CH2X(63), CHX(32); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2X(63)+SX(439)=CHX(32)+SX(450) 2.780000e+21 0.101 4.541 DUPLICATE
2313. CH2X(63) + SX(439) ⇔ CHX(32) + SX(450) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -22.00
S298 (cal/mol*K) = 5.00
G298 (kcal/mol) = -23.49
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(63), SX(450); SX(439), CHX(32); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2X(63)+SX(439)=CHX(32)+SX(450) 1.390000e+21 0.101 4.541 DUPLICATE
2314. X(1) + SX(912) ⇔ CHX(32) + SX(450) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -19.48
S298 (cal/mol*K) = 1.17
G298 (kcal/mol) = -19.83
! Template reaction: Surface_Dissociation ! Flux pairs: SX(912), SX(450); SX(912), CHX(32); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(912)=CHX(32)+SX(450) 7.359755e+22 -0.106 6.489
2315. CH3X(55) + SX(439) ⇔ CH2X(63) + SX(450) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.0+17.5+17.6+17.7
SurfaceArrhenius(A=(6.42324e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -4.67
S298 (cal/mol*K) = -1.71
G298 (kcal/mol) = -4.16
! Template reaction: Surface_Abstraction ! Flux pairs: CH3X(55), SX(450); SX(439), CH2X(63); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction CH3X(55)+SX(439)=CH2X(63)+SX(450) 6.423238e+21 0.051 2.271
2316. X(1) + SX(913) ⇔ CH2X(63) + SX(450) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 0.91
S298 (cal/mol*K) = 1.39
G298 (kcal/mol) = 0.49
! Template reaction: Surface_Dissociation ! Flux pairs: SX(913), SX(450); SX(913), CH2X(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(913)=CH2X(63)+SX(450) 7.359755e+22 -0.106 6.489
2317. X(1) + X(1) + S(914) ⇔ CH3X(55) + SX(450) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -0.50
S298 (cal/mol*K) = -29.35
G298 (kcal/mol) = 8.25
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(914), SX(450); S(914), CH3X(55); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(914)=CH3X(55)+SX(450) 1.600e-02 0.000 0.000 STICK
2318. X(1) + X(1) + S(915) ⇔ SX(450) + SX(57) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(1.20274,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 1.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 1.63
S298 (cal/mol*K) = -35.47
G298 (kcal/mol) = 12.20
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(915), SX(450); S(915), SX(57); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 1.2 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(915)=SX(450)+SX(57) 1.600e-02 0.000 0.287 STICK
2319. X(1) + X(1) + S(916) ⇔ SX(450) + SX(166) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(12.5852,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 12.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 3.98
S298 (cal/mol*K) = -29.07
G298 (kcal/mol) = 12.65
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(916), SX(450); S(916), SX(166); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 12.6 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(916)=SX(450)+SX(166) 1.600e-02 0.000 3.008 STICK
2320. X(1) + X(1) + S(917) ⇔ SX(450) + SX(222) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = 0.32
S298 (cal/mol*K) = -34.08
G298 (kcal/mol) = 10.48
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(917), SX(450); S(917), SX(222); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(917)=SX(450)+SX(222) 1.600e-02 0.000 0.000 STICK
2321. X(1) + X(1) + S(918) ⇔ CH3O2X(49) + SX(450) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(22.1838,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 22.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 6.54
S298 (cal/mol*K) = -28.54
G298 (kcal/mol) = 15.05
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(918), SX(450); S(918), CH3O2X(49); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 22.2 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(918)=CH3O2X(49)+SX(450) 1.600e-02 0.000 5.302 STICK
2322. CH2X(63) + SX(623) ⇔ SX(438) + SX(450) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -25.57
S298 (cal/mol*K) = -4.89
G298 (kcal/mol) = -24.11
! Template reaction: Surface_Abstraction ! Flux pairs: SX(623), SX(450); CH2X(63), SX(438); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2X(63)+SX(623)=SX(438)+SX(450) 1.390000e+21 0.101 4.541
2323. SX(439) + SX(449) ⇔ SX(438) + SX(450) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -25.07
S298 (cal/mol*K) = -1.72
G298 (kcal/mol) = -24.56
! Template reaction: Surface_Abstraction ! Flux pairs: SX(449), SX(450); SX(439), SX(438); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction SX(439)+SX(449)=SX(438)+SX(450) 4.282158e+21 0.051 2.271
2324. X(1) + SX(919) ⇔ SX(438) + SX(450) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -5.78
S298 (cal/mol*K) = 10.15
G298 (kcal/mol) = -8.80
! Template reaction: Surface_Dissociation ! Flux pairs: SX(919), SX(450); SX(919), SX(438); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(919)=SX(438)+SX(450) 7.359755e+22 -0.106 6.489
2325. CH2X(63) + SX(654) ⇔ C2HOX(618) + SX(450) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -46.87
S298 (cal/mol*K) = 16.80
G298 (kcal/mol) = -51.88
! Template reaction: Surface_Abstraction ! Flux pairs: SX(654), SX(450); CH2X(63), C2HOX(618); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2X(63)+SX(654)=C2HOX(618)+SX(450) 1.390000e+21 0.101 4.541
2326. SX(438) + SX(439) ⇔ C2HOX(618) + SX(450) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -25.38
S298 (cal/mol*K) = 8.37
G298 (kcal/mol) = -27.87
! Template reaction: Surface_Abstraction ! Flux pairs: SX(438), SX(450); SX(439), C2HOX(618); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction SX(438)+SX(439)=C2HOX(618)+SX(450) 1.390000e+21 0.101 4.541
2327. X(1) + SX(920) ⇔ C2HOX(618) + SX(450) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -30.01
S298 (cal/mol*K) = 11.41
G298 (kcal/mol) = -33.41
! Template reaction: Surface_Dissociation ! Flux pairs: SX(920), SX(450); SX(920), C2HOX(618); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(920)=C2HOX(618)+SX(450) 7.359755e+22 -0.106 6.489
2328. X(1) + X(1) + S(921) ⇔ SX(449) + SX(450) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -2.33
S298 (cal/mol*K) = -30.20
G298 (kcal/mol) = 6.67
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(921), SX(450); S(921), SX(449); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(921)=SX(449)+SX(450) 1.600e-02 0.000 0.000 STICK
2329. X(1) + X(1) + S(922) ⇔ SX(197) + SX(450) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -2.95
S298 (cal/mol*K) = -30.98
G298 (kcal/mol) = 6.28
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(922), SX(450); S(922), SX(197); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(922)=SX(197)+SX(450) 1.600e-02 0.000 0.000 STICK
2330. SX(197) + SX(450) ⇔ X(1) + SX(923) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.6+5.1+9.0+11.0
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(225.232,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 223.4 to 225.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 53.39
S298 (cal/mol*K) = -9.05
G298 (kcal/mol) = 56.09
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(450), SX(923); SX(197), SX(923); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 223.4 to 225.2 kJ/mol to match endothermicity of reaction. SX(197)+SX(450)=X(1)+SX(923) 7.620000e+20 0.000 53.832
2331. X(1) + X(1) + S(924) ⇔ SX(450) + SX(199) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -5.86
S298 (cal/mol*K) = -34.15
G298 (kcal/mol) = 4.32
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(924), SX(450); S(924), SX(199); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(924)=SX(450)+SX(199) 1.600e-02 0.000 0.000 STICK
2332. SX(450) + SX(199) ⇔ X(1) + SX(925) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.3+5.3+9.2+11.1
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(221.948,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 220.8 to 221.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 52.78
S298 (cal/mol*K) = -4.46
G298 (kcal/mol) = 54.11
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(450), SX(925); SX(199), SX(925); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 220.8 to 221.9 kJ/mol to match endothermicity of reaction. SX(450)+SX(199)=X(1)+SX(925) 7.620000e+20 0.000 53.047
2333. CX(31) + SX(450) ⇔ CH2X(63) + SX(837) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -18.24
S298 (cal/mol*K) = -3.67
G298 (kcal/mol) = -17.15
! Template reaction: Surface_Abstraction ! Flux pairs: SX(450), SX(837); CX(31), CH2X(63); ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CX(31)+SX(450)=CH2X(63)+SX(837) 2.430000e+21 -0.312 28.418
2334. CX(31) + SX(450) ⇔ CHX(32) + SX(439) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.1+14.2+15.2+15.7
SurfaceArrhenius(A=(5.66185e+17,'m^2/(mol*s)'), n=-0.156, Ea=(59.45,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C$*;*R-H] for rate rule [C$*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -3.12
S298 (cal/mol*K) = -6.57
G298 (kcal/mol) = -1.17
! Template reaction: Surface_Abstraction ! Flux pairs: SX(450), CHX(32); CX(31), SX(439); ! Estimated using average of templates [Abstracting;*-C-H] + [C$*;*R-H] for rate rule [C$*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(31)+SX(450)=CHX(32)+SX(439) 5.661851e+21 -0.156 14.209
2335. X(1) + SX(926) ⇔ CX(31) + SX(450) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -4.06
S298 (cal/mol*K) = 0.53
G298 (kcal/mol) = -4.22
! Template reaction: Surface_Dissociation ! Flux pairs: SX(926), SX(450); SX(926), CX(31); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(926)=CX(31)+SX(450) 7.359755e+22 -0.106 6.489
2336. X(1) + X(1) + S(927) ⇔ SX(450) + SX(403) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -12.30
S298 (cal/mol*K) = -42.22
G298 (kcal/mol) = 0.28
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(927), SX(450); S(927), SX(403); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(927)=SX(450)+SX(403) 1.600e-02 0.000 0.000 STICK
2337. X(1) + X(1) + S(928) ⇔ SX(450) + SX(450) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = 0.50
S298 (cal/mol*K) = -28.46
G298 (kcal/mol) = 8.98
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(928), SX(450); S(928), SX(450); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(928)=SX(450)+SX(450) 1.600e-02 0.000 0.000 STICK
2338. H2O(5) + C2H2O(683) ⇔ S(468) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.5-3.0+0.4+2.2
Arrhenius(A=(314,'cm^3/(mol*s)'), n=3.04, Ea=(164.85,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 4 H2O + C2H2O <=> C2H4O2 in 1,3_Insertion_ROR/training This reaction matched rate rule [cco_2H;H_OH] family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -33.78
S298 (cal/mol*K) = -34.48
G298 (kcal/mol) = -23.50
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: C2H2O(683), S(468); H2O(5), S(468); ! Matched reaction 4 H2O + C2H2O <=> C2H4O2 in 1,3_Insertion_ROR/training ! This reaction matched rate rule [cco_2H;H_OH] ! family: 1,3_Insertion_ROR H2O(5)+C2H2O(683)=S(468) 3.140000e+02 3.040 39.400
2339. S(929) ⇔ S(468) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+11.9+12.3+12.6
Arrhenius(A=(3.898e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -105.59
S298 (cal/mol*K) = -9.65
G298 (kcal/mol) = -102.72
! Template reaction: Intra_Disproportionation ! Flux pairs: S(929), S(468); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_Disproportionation S(929)=S(468) 3.898000e+11 0.486 5.464
2340. S(930) ⇔ S(468) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+11.6+12.0+12.3
Arrhenius(A=(1.949e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] Euclidian distance = 0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -102.51
S298 (cal/mol*K) = -12.38
G298 (kcal/mol) = -98.82
! Template reaction: Intra_Disproportionation ! Flux pairs: S(930), S(468); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! family: Intra_Disproportionation S(930)=S(468) 1.949000e+11 0.486 5.464
2341. OH(26) + C2H3O(716) ⇔ S(468) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.7e+07,'m^3/(mol*s)'), n=4.95181e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -109.85
S298 (cal/mol*K) = -39.46
G298 (kcal/mol) = -98.09
! Template reaction: R_Recombination ! Flux pairs: OH(26), S(468); C2H3O(716), S(468); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R] ! Euclidian distance = 0 ! family: R_Recombination OH(26)+C2H3O(716)=S(468) 7.700000e+13 0.000 0.000
2342. H(23) + S(931) ⇔ S(468) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.7+7.7+7.8
Arrhenius(A=(5.6103e+06,'m^3/(mol*s)'), n=0.314888, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -110.47
S298 (cal/mol*K) = -26.93
G298 (kcal/mol) = -102.45
! Template reaction: R_Recombination ! Flux pairs: H(23), S(468); S(931), S(468); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination H(23)+S(931)=S(468) 5.610300e+12 0.315 0.000
2343. HOCO(36) + CH3(38) ⇔ S(468) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.6
Arrhenius(A=(2.13947e+08,'m^3/(mol*s)'), n=-0.514474, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.000121059371351, var=1.09982367998, Tref=1000.0, N=21, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R Total Standard Deviation in ln(k): 2.10271953737 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -94.61
S298 (cal/mol*K) = -38.50
G298 (kcal/mol) = -83.13
! Template reaction: R_Recombination ! Flux pairs: HOCO(36), S(468); CH3(38), S(468); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R ! Total Standard Deviation in ln(k): 2.10271953737 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination HOCO(36)+CH3(38)=S(468) 2.139470e+14 -0.514 0.000
2344. H(23) + S(890) ⇔ S(468) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.1+8.1+8.1
Arrhenius(A=(7.82867e+07,'m^3/(mol*s)'), n=0.0631113, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0175378549852, var=0.221368827459, Tref=1000.0, N=8, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN Total Standard Deviation in ln(k): 0.987289785558 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -99.57
S298 (cal/mol*K) = -26.99
G298 (kcal/mol) = -91.52
! Template reaction: R_Recombination ! Flux pairs: S(890), S(468); H(23), S(468); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN ! Total Standard Deviation in ln(k): 0.987289785558 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN] ! Euclidian distance = 0 ! family: R_Recombination H(23)+S(890)=S(468) 7.828670e+13 0.063 0.000
2345. S(932) ⇔ S(468) ketoenol
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.7+1.8+5.8+7.9
Arrhenius(A=(75978.9,'s^-1'), n=2.515, Ea=(204.179,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_ROR;R1_doublebond_CH2;R2_doublebond;R_O_H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: ketoenol""")
H298 (kcal/mol) = -29.94
S298 (cal/mol*K) = 3.89
G298 (kcal/mol) = -31.10
! Template reaction: ketoenol ! Flux pairs: S(932), S(468); ! Estimated using an average for rate rule [R_ROR;R1_doublebond_CH2;R2_doublebond;R_O_H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: ketoenol S(932)=S(468) 7.597894e+04 2.515 48.800
2346. X(1) + X(1) + S(468) ⇔ SX(380) Surface_Adsorption_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Bidentate""")
H298 (kcal/mol) = -33.39
S298 (cal/mol*K) = -45.92
G298 (kcal/mol) = -19.71
! Template reaction: Surface_Adsorption_Bidentate ! Flux pairs: X(1), SX(380); X(1), SX(380); S(468), SX(380); ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Bidentate X(1)+X(1)+S(468)=SX(380) 1.000e-01 0.000 0.000 STICK
2347. X(1) + X(1) + S(468) ⇔ H*(10) + SX(202) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(70.0316,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 70.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.07
S298 (cal/mol*K) = -33.36
G298 (kcal/mol) = 27.01
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(468), SX(202); S(468), H*(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 70.0 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(468)=H*(10)+SX(202) 1.600e-02 0.000 16.738 STICK
2348. X(1) + S(468) ⇔ SX(933) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=1e-12, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW""")
H298 (kcal/mol) = -2.40
S298 (cal/mol*K) = -6.92
G298 (kcal/mol) = -0.34
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: X(1), SX(933); S(468), SX(933); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW X(1)+S(468)=SX(933) 1.000e-12 0.000 0.000 STICK
2349. H(23) + S(934) ⇔ H2(2) + S(468) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), comment="""From training reaction 56 used for H_rad;O_Csrad Exact match found for rate rule [H_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -99.19
S298 (cal/mol*K) = -5.25
G298 (kcal/mol) = -97.62
! Template reaction: Disproportionation ! Flux pairs: H(23), H2(2); S(934), S(468); ! From training reaction 56 used for H_rad;O_Csrad ! Exact match found for rate rule [H_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation H(23)+S(934)=H2(2)+S(468) 4.000000e+13 0.000 0.000
2350. H(23) + S(935) ⇔ H2(2) + S(468) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.04e+11,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [H_rad;C/H/NdNd_Rrad] for rate rule [H_rad;C/H/NdNd_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -103.94
S298 (cal/mol*K) = -6.30
G298 (kcal/mol) = -102.07
! Template reaction: Disproportionation ! Estimated using template [H_rad;C/H/NdNd_Rrad] for rate rule [H_rad;C/H/NdNd_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation H(23)+S(935)=H2(2)+S(468) 9.040000e+11 0.000 0.000
2351. CO(3) + S(468) ⇔ S(731) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.2-7.5-2.9-0.5
Arrhenius(A=(0.127,'cm^3/(mol*s)'), n=3.7, Ea=(223.258,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO;RO_H] Euclidian distance = 0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 4.54
S298 (cal/mol*K) = -27.87
G298 (kcal/mol) = 12.85
! Template reaction: 1,2_Insertion_CO ! Flux pairs: S(468), S(731); CO(3), S(731); ! Estimated using an average for rate rule [CO;RO_H] ! Euclidian distance = 0 ! family: 1,2_Insertion_CO CO(3)+S(468)=S(731) 1.270000e-01 3.700 53.360
2352. CO(3) + S(468) ⇔ S(696) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-11.7-5.0-1.6
Arrhenius(A=(274200,'cm^3/(mol*s)'), n=2.53, Ea=(357.732,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO;C_pri] for rate rule [CO;C_pri/De] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 5.14
S298 (cal/mol*K) = -30.73
G298 (kcal/mol) = 14.30
! Template reaction: 1,2_Insertion_CO ! Flux pairs: S(468), S(696); CO(3), S(696); ! Estimated using template [CO;C_pri] for rate rule [CO;C_pri/De] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: 1,2_Insertion_CO CO(3)+S(468)=S(696) 2.742000e+05 2.530 85.500
2353. HCO(33) + S(931) ⇔ CO(3) + S(468) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.0+6.6+6.3
Arrhenius(A=(2.48e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(9.85332,'kJ/mol'), T0=(1,'K'), Tmin=(1140,'K'), Tmax=(1650,'K'), comment="""Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/OneDe;HCO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -94.70
S298 (cal/mol*K) = -4.52
G298 (kcal/mol) = -93.36
! Template reaction: CO_Disproportionation ! Flux pairs: S(931), S(468); HCO(33), CO(3); ! Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/OneDe;HCO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: CO_Disproportionation HCO(33)+S(931)=CO(3)+S(468) 2.480000e+23 -3.290 2.355
2354. HCO(33) + S(890) ⇔ CO(3) + S(468) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2.07364e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;HCO] for rate rule [C_rad/H2/CO;HCO] Euclidian distance = 1.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -83.79
S298 (cal/mol*K) = -4.58
G298 (kcal/mol) = -82.43
! Template reaction: CO_Disproportionation ! Estimated using template [C_pri_rad;HCO] for rate rule [C_rad/H2/CO;HCO] ! Euclidian distance = 1.0 ! family: CO_Disproportionation HCO(33)+S(890)=CO(3)+S(468) 2.073644e+13 0.000 0.000
2355. S(936) ⇔ CO(3) + S(468) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.3+11.1+11.2+11.2
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(24.0216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -120.75
S298 (cal/mol*K) = 27.92
G298 (kcal/mol) = -129.07
! Template reaction: Retroene ! Flux pairs: S(936), CO(3); S(936), S(468); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(936)=CO(3)+S(468) 3.299140e+17 -1.733 5.741
2356. S(937) ⇔ CO(3) + S(468) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+11.9+11.7+11.6
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(7.79597,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -155.70
S298 (cal/mol*K) = 26.20
G298 (kcal/mol) = -163.51
! Template reaction: Retroene ! Flux pairs: S(937), CO(3); S(937), S(468); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(937)=CO(3)+S(468) 3.299140e+17 -1.733 1.863
2357. S(938) ⇔ CO(3) + S(468) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.3+11.1+11.2+11.2
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(24.0216,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -120.75
S298 (cal/mol*K) = 27.92
G298 (kcal/mol) = -129.07
! Template reaction: Retroene ! Flux pairs: S(938), CO(3); S(938), S(468); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(938)=CO(3)+S(468) 3.299140e+17 -1.733 5.741
2358. S(939) ⇔ CO(3) + S(468) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+11.5+11.5+11.4
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(15.72,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -135.83
S298 (cal/mol*K) = 6.25
G298 (kcal/mol) = -137.69
! Template reaction: Retroene ! Flux pairs: S(939), CO(3); S(939), S(468); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(939)=CO(3)+S(468) 3.299140e+17 -1.733 3.757
2359. CO2(4) + S(468) ⇔ C3H4O4(88) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(0.0654,'m^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/De] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 24.85
S298 (cal/mol*K) = -30.84
G298 (kcal/mol) = 34.04
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: S(468), C3H4O4(88); CO2(4), C3H4O4(88); ! Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/De] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+S(468)=C3H4O4(88) 6.540000e+04 2.560 76.600
2360. CO2(4) + S(468) ⇔ S(902) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(65400,'cm^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/De] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 9.70
S298 (cal/mol*K) = -30.39
G298 (kcal/mol) = 18.76
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: S(468), S(902); CO2(4), S(902); ! Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/De] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+S(468)=S(902) 6.540000e+04 2.560 76.600
2361. S(940) ⇔ CO2(4) + S(468) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -110.76
S298 (cal/mol*K) = 28.43
G298 (kcal/mol) = -119.23
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(940), S(468); S(940), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(940)=CO2(4)+S(468) 5.000000e+12 0.000 0.000
2362. S(941) ⇔ CO2(4) + S(468) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -107.38
S298 (cal/mol*K) = 24.23
G298 (kcal/mol) = -114.60
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(941), S(468); S(941), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(941)=CO2(4)+S(468) 5.000000e+12 0.000 0.000
2363. S(942) ⇔ CO2(4) + S(468) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -114.85
S298 (cal/mol*K) = 22.90
G298 (kcal/mol) = -121.67
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(942), S(468); S(942), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(942)=CO2(4)+S(468) 5.000000e+12 0.000 0.000
2364. S(943) ⇔ CO2(4) + S(468) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -148.38
S298 (cal/mol*K) = 24.31
G298 (kcal/mol) = -155.63
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(943), S(468); S(943), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(943)=CO2(4)+S(468) 5.000000e+12 0.000 0.000
2365. HOCO(36) + S(890) ⇔ CO2(4) + S(468) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(5.94631e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;O_Rrad] for rate rule [C_rad/H2/CO;O_COrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -97.58
S298 (cal/mol*K) = -8.75
G298 (kcal/mol) = -94.98
! Template reaction: Disproportionation ! Flux pairs: S(890), S(468); HOCO(36), CO2(4); ! Estimated using template [C_pri_rad;O_Rrad] for rate rule [C_rad/H2/CO;O_COrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation HOCO(36)+S(890)=CO2(4)+S(468) 5.946310e+12 0.000 0.000
2366. HOCO(36) + S(931) ⇔ CO2(4) + S(468) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.6+7.7
Arrhenius(A=(270.117,'m^3/(mol*s)'), n=1.56917, Ea=(-3.90507,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Rrad] for rate rule [O_rad/OneDe;O_COrad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation Ea raised from -3.9 to -3.9 kJ/mol.""")
H298 (kcal/mol) = -108.49
S298 (cal/mol*K) = -8.69
G298 (kcal/mol) = -105.90
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Rrad] for rate rule [O_rad/OneDe;O_COrad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation ! Ea raised from -3.9 to -3.9 kJ/mol. HOCO(36)+S(931)=CO2(4)+S(468) 2.701166e+08 1.569 -0.933
2367. CHO2(35) + S(890) ⇔ CO2(4) + S(468) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+5.9+6.0
Arrhenius(A=(1.65995e+06,'m^3/(mol*s)'), n=-0.0466667, Ea=(4.28442,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;XH_s_Rrad] for rate rule [C_rad/H2/CO;COpri_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -111.02
S298 (cal/mol*K) = -9.65
G298 (kcal/mol) = -108.15
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;XH_s_Rrad] for rate rule [C_rad/H2/CO;COpri_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CHO2(35)+S(890)=CO2(4)+S(468) 1.659953e+12 -0.047 1.024
2368. CHO2(35) + S(931) ⇔ CO2(4) + S(468) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.3+7.6+7.7
Arrhenius(A=(51.5577,'m^3/(mol*s)'), n=1.79333, Ea=(-4.46293,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;COpri_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -121.93
S298 (cal/mol*K) = -9.59
G298 (kcal/mol) = -119.07
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;COpri_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(35)+S(931)=CO2(4)+S(468) 5.155767e+07 1.793 -1.067
2369. S(944) ⇔ CO2(4) + S(468) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+6.3+8.0+8.8
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(115.093,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -36.80
S298 (cal/mol*K) = 32.83
G298 (kcal/mol) = -46.59
! Template reaction: Retroene ! Flux pairs: S(944), CO2(4); S(944), S(468); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(944)=CO2(4)+S(468) 3.299140e+17 -1.733 27.508
2370. S(945) ⇔ CO2(4) + S(468) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.5+10.1+10.6+10.7
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(41.9447,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -96.62
S298 (cal/mol*K) = 30.11
G298 (kcal/mol) = -105.59
! Template reaction: Retroene ! Flux pairs: S(945), CO2(4); S(945), S(468); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(945)=CO2(4)+S(468) 3.299140e+17 -1.733 10.025
2371. S(946) ⇔ CO2(4) + S(468) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+4.4+6.8+7.8
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(151.149,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -16.03
S298 (cal/mol*K) = 26.02
G298 (kcal/mol) = -23.79
! Template reaction: Retroene ! Flux pairs: S(946), CO2(4); S(946), S(468); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(946)=CO2(4)+S(468) 3.299140e+17 -1.733 36.126
2372. S(947) ⇔ CO2(4) + S(468) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+6.4+8.1+8.8
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(113.132,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -38.04
S298 (cal/mol*K) = 34.43
G298 (kcal/mol) = -48.30
! Template reaction: Retroene ! Flux pairs: S(947), CO2(4); S(947), S(468); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(947)=CO2(4)+S(468) 3.299140e+17 -1.733 27.039
2373. OH(26) + S(934) ⇔ H2O(5) + S(468) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 65 used for O_pri_rad;O_Csrad Exact match found for rate rule [O_pri_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -113.75
S298 (cal/mol*K) = -7.94
G298 (kcal/mol) = -111.38
! Template reaction: Disproportionation ! Flux pairs: OH(26), H2O(5); S(934), S(468); ! From training reaction 65 used for O_pri_rad;O_Csrad ! Exact match found for rate rule [O_pri_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(26)+S(934)=H2O(5)+S(468) 4.820000e+13 0.000 0.000
2374. OH(26) + S(935) ⇔ H2O(5) + S(468) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_pri_rad;C/H/NdNd_Rrad] for rate rule [O_pri_rad;C/H/NdNd_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -118.50
S298 (cal/mol*K) = -8.99
G298 (kcal/mol) = -115.82
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;C/H/NdNd_Rrad] for rate rule [O_pri_rad;C/H/NdNd_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation OH(26)+S(935)=H2O(5)+S(468) 1.210000e+13 0.000 0.000
2375. S(948) ⇔ CH2O(6) + S(468) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -85.13
S298 (cal/mol*K) = 28.32
G298 (kcal/mol) = -93.57
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(948), S(468); S(948), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(948)=CH2O(6)+S(468) 5.000000e+12 0.000 0.000
2376. S(949) ⇔ CH2O(6) + S(468) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -87.80
S298 (cal/mol*K) = 28.10
G298 (kcal/mol) = -96.17
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(949), S(468); S(949), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(949)=CH2O(6)+S(468) 5.000000e+12 0.000 0.000
2377. S(950) ⇔ CH2O(6) + S(468) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -86.22
S298 (cal/mol*K) = 24.59
G298 (kcal/mol) = -93.55
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(950), S(468); S(950), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(950)=CH2O(6)+S(468) 5.000000e+12 0.000 0.000
2378. S(951) ⇔ CH2O(6) + S(468) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -138.05
S298 (cal/mol*K) = 27.28
G298 (kcal/mol) = -146.18
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(951), S(468); S(951), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(951)=CH2O(6)+S(468) 5.000000e+12 0.000 0.000
2379. CH2O(6) + S(468) ⇔ S(952) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_Nd2] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 71.16
S298 (cal/mol*K) = -47.49
G298 (kcal/mol) = 85.31
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: S(468), S(952); CH2O(6), S(952); ! Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_Nd2] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO CH2O(6)+S(468)=S(952) 2.319000e-01 3.416 77.107
2380. CH2O(6) + S(468) ⇔ S(953) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_Nd2] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 23.81
S298 (cal/mol*K) = -43.31
G298 (kcal/mol) = 36.71
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: S(468), S(953); CH2O(6), S(953); ! Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_Nd2] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO CH2O(6)+S(468)=S(953) 2.319000e-01 3.416 77.107
2381. HCO(33) + S(934) ⇔ CH2O(6) + S(468) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 64 used for CO_pri_rad;O_Csrad Exact match found for rate rule [CO_pri_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -83.41
S298 (cal/mol*K) = -9.04
G298 (kcal/mol) = -80.71
! Template reaction: Disproportionation ! Flux pairs: HCO(33), S(468); S(934), CH2O(6); ! From training reaction 64 used for CO_pri_rad;O_Csrad ! Exact match found for rate rule [CO_pri_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HCO(33)+S(934)=CH2O(6)+S(468) 3.620000e+14 0.000 0.000
2382. HCO(33) + S(935) ⇔ CH2O(6) + S(468) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.2+6.2+6.2
Arrhenius(A=(3.12683e+06,'m^3/(mol*s)'), n=-0.0980952, Ea=(-0.337377,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H/NdNd_Rrad] for rate rule [CO_pri_rad;C/H/NdNd_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -88.16
S298 (cal/mol*K) = -10.09
G298 (kcal/mol) = -85.15
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H/NdNd_Rrad] for rate rule [CO_pri_rad;C/H/NdNd_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation HCO(33)+S(935)=CH2O(6)+S(468) 3.126831e+12 -0.098 -0.081
2383. CH2OH(40) + S(890) ⇔ CH2O(6) + S(468) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(5.94631e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;O_Csrad] for rate rule [C_rad/H2/CO;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -69.92
S298 (cal/mol*K) = -5.52
G298 (kcal/mol) = -68.28
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;O_Csrad] for rate rule [C_rad/H2/CO;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CH2OH(40)+S(890)=CH2O(6)+S(468) 5.946310e+12 0.000 0.000
2384. CH2OH(40) + S(931) ⇔ CH2O(6) + S(468) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.41532e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -80.83
S298 (cal/mol*K) = -5.46
G298 (kcal/mol) = -79.21
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2OH(40)+S(931)=CH2O(6)+S(468) 3.415318e+13 0.000 0.000
2385. CH3O(39) + S(890) ⇔ CH2O(6) + S(468) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.8+6.8
Arrhenius(A=(3.45097e+07,'m^3/(mol*s)'), n=-0.233333, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/CO;Cmethyl_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -78.62
S298 (cal/mol*K) = -1.81
G298 (kcal/mol) = -78.08
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;Cmethyl_Rrad] for rate rule [C_rad/H2/CO;Cmethyl_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(39)+S(890)=CH2O(6)+S(468) 3.450974e+13 -0.233 -0.043
2386. CH3O(39) + S(931) ⇔ CH2O(6) + S(468) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.8+8.0+8.2
Arrhenius(A=(2940.1,'m^3/(mol*s)'), n=1.39667, Ea=(-3.47621,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_rad;Cmethyl_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cmethyl_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -89.53
S298 (cal/mol*K) = -1.75
G298 (kcal/mol) = -89.01
! Template reaction: Disproportionation ! Estimated using average of templates [O_rad;Cmethyl_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cmethyl_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation CH3O(39)+S(931)=CH2O(6)+S(468) 2.940105e+09 1.397 -0.831
2387. S(954) ⇔ CH2O(6) + S(468) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+6.0+7.9+8.9
Arrhenius(A=(9.89742e+17,'s^-1'), n=-1.73308, Ea=(130.755,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Retroene""")
H298 (kcal/mol) = -27.37
S298 (cal/mol*K) = 36.01
G298 (kcal/mol) = -38.10
! Template reaction: Retroene ! Flux pairs: S(954), CH2O(6); S(954), S(468); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Retroene S(954)=CH2O(6)+S(468) 9.897420e+17 -1.733 31.251
2388. S(955) ⇔ CH2O(6) + S(468) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+10.2+10.7+11.0
Arrhenius(A=(9.89742e+17,'s^-1'), n=-1.73308, Ea=(50.6412,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Retroene""")
H298 (kcal/mol) = -87.19
S298 (cal/mol*K) = 33.29
G298 (kcal/mol) = -97.11
! Template reaction: Retroene ! Flux pairs: S(955), CH2O(6); S(955), S(468); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Retroene S(955)=CH2O(6)+S(468) 9.897420e+17 -1.733 12.104
2389. S(738) ⇔ CH2O(6) + S(468) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.4+1.2+4.6+6.2
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(213.109,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = 13.80
S298 (cal/mol*K) = 36.71
G298 (kcal/mol) = 2.86
! Template reaction: Retroene ! Flux pairs: S(738), CH2O(6); S(738), S(468); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(738)=CH2O(6)+S(468) 3.299140e+17 -1.733 50.934
2390. S(956) ⇔ CH2O(6) + S(468) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.0+4.4+6.7+7.8
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(151.269,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -15.97
S298 (cal/mol*K) = 41.40
G298 (kcal/mol) = -28.31
! Template reaction: Retroene ! Flux pairs: S(956), CH2O(6); S(956), S(468); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(956)=CH2O(6)+S(468) 3.299140e+17 -1.733 36.154
2391. S(957) ⇔ HCOOH(7) + S(468) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -102.00
S298 (cal/mol*K) = 25.37
G298 (kcal/mol) = -109.56
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(957), S(468); S(957), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(957)=HCOOH(7)+S(468) 5.000000e+12 0.000 0.000
2392. S(958) ⇔ HCOOH(7) + S(468) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -107.37
S298 (cal/mol*K) = 20.42
G298 (kcal/mol) = -113.45
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(958), S(468); S(958), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(958)=HCOOH(7)+S(468) 5.000000e+12 0.000 0.000
2393. S(959) ⇔ HCOOH(7) + S(468) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -105.62
S298 (cal/mol*K) = 23.85
G298 (kcal/mol) = -112.72
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(959), S(468); S(959), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(959)=HCOOH(7)+S(468) 5.000000e+12 0.000 0.000
2394. S(960) ⇔ HCOOH(7) + S(468) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -156.11
S298 (cal/mol*K) = 24.14
G298 (kcal/mol) = -163.30
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(960), S(468); S(960), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(960)=HCOOH(7)+S(468) 5.000000e+12 0.000 0.000
2395. HCOOH(7) + S(468) ⇔ S(961) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.1-15.7-8.7-5.0
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(370.367,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_Nd2] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO Ea raised from 368.3 to 370.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 88.03
S298 (cal/mol*K) = -45.91
G298 (kcal/mol) = 101.71
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: S(468), S(961); HCOOH(7), S(961); ! Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_Nd2] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO ! Ea raised from 368.3 to 370.4 kJ/mol to match endothermicity of reaction. HCOOH(7)+S(468)=S(961) 2.319000e-01 3.416 88.520
2396. HCOOH(7) + S(468) ⇔ S(962) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_Nd2] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 43.38
S298 (cal/mol*K) = -37.01
G298 (kcal/mol) = 54.41
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: S(468), S(962); HCOOH(7), S(962); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_Nd2] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO HCOOH(7)+S(468)=S(962) 2.319000e-01 3.416 77.107
2397. HOCO(36) + S(934) ⇔ HCOOH(7) + S(468) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -93.74
S298 (cal/mol*K) = -9.77
G298 (kcal/mol) = -90.82
! Template reaction: Disproportionation ! Flux pairs: HOCO(36), S(468); S(934), HCOOH(7); ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCO(36)+S(934)=HCOOH(7)+S(468) 3.620000e+14 0.000 0.000
2398. HOCO(36) + S(935) ⇔ HCOOH(7) + S(468) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.2+6.2+6.2
Arrhenius(A=(3.12683e+06,'m^3/(mol*s)'), n=-0.0980952, Ea=(-0.337377,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H/NdNd_Rrad] for rate rule [CO_rad/NonDe;C/H/NdNd_Orad] Euclidian distance = 3.1622776601683795 family: Disproportionation""")
H298 (kcal/mol) = -98.49
S298 (cal/mol*K) = -10.82
G298 (kcal/mol) = -95.27
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H/NdNd_Rrad] for rate rule [CO_rad/NonDe;C/H/NdNd_Orad] ! Euclidian distance = 3.1622776601683795 ! family: Disproportionation HOCO(36)+S(935)=HCOOH(7)+S(468) 3.126831e+12 -0.098 -0.081
2399. CHO2(35) + S(934) ⇔ HCOOH(7) + S(468) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6.83064e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -107.18
S298 (cal/mol*K) = -10.67
G298 (kcal/mol) = -104.00
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CHO2(35)+S(934)=HCOOH(7)+S(468) 6.830637e+13 0.000 0.000
2400. CHO2(35) + S(935) ⇔ HCOOH(7) + S(468) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.42e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H/NdNd_Rrad] for rate rule [O_rad/OneDe;C/H/NdNd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -111.93
S298 (cal/mol*K) = -11.72
G298 (kcal/mol) = -108.44
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H/NdNd_Rrad] for rate rule [O_rad/OneDe;C/H/NdNd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(35)+S(935)=HCOOH(7)+S(468) 2.420000e+13 0.000 0.000
2401. CH3O2(64) + S(890) ⇔ HCOOH(7) + S(468) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.18926e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;O_Csrad] for rate rule [C_rad/H2/CO;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -90.88
S298 (cal/mol*K) = -6.97
G298 (kcal/mol) = -88.80
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;O_Csrad] for rate rule [C_rad/H2/CO;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O2(64)+S(890)=HCOOH(7)+S(468) 1.189262e+13 0.000 0.000
2402. CH3O2(64) + S(931) ⇔ HCOOH(7) + S(468) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6.83064e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -101.79
S298 (cal/mol*K) = -6.91
G298 (kcal/mol) = -99.73
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CH3O2(64)+S(931)=HCOOH(7)+S(468) 6.830637e+13 0.000 0.000
2403. HOCH2O(47) + S(890) ⇔ HCOOH(7) + S(468) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2.0089e+06,'m^3/(mol*s)'), n=0, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;C/H2/Nd_Rrad] for rate rule [C_rad/H2/CO;C/H2/Nd_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -97.36
S298 (cal/mol*K) = -4.50
G298 (kcal/mol) = -96.02
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;C/H2/Nd_Rrad] for rate rule [C_rad/H2/CO;C/H2/Nd_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCH2O(47)+S(890)=HCOOH(7)+S(468) 2.008897e+12 0.000 -0.043
2404. HOCH2O(47) + S(931) ⇔ HCOOH(7) + S(468) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -108.27
S298 (cal/mol*K) = -4.44
G298 (kcal/mol) = -106.94
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation HOCH2O(47)+S(931)=HCOOH(7)+S(468) 9.640000e+13 0.000 0.000
2405. S(963) ⇔ HCOOH(7) + S(468) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+7.3+8.6+9.3
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(96.8846,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -48.78
S298 (cal/mol*K) = 32.99
G298 (kcal/mol) = -58.61
! Template reaction: Retroene ! Flux pairs: S(963), S(468); S(963), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(963)=HCOOH(7)+S(468) 3.299140e+17 -1.733 23.156
2406. S(964) ⇔ HCOOH(7) + S(468) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.8+4.2+6.7+7.9
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(161.75,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -10.49
S298 (cal/mol*K) = 32.63
G298 (kcal/mol) = -20.21
! Template reaction: Retroene ! Flux pairs: S(964), S(468); S(964), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(964)=HCOOH(7)+S(468) 6.598280e+17 -1.733 38.659
2407. S(965) ⇔ HCOOH(7) + S(468) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+7.4+8.8+9.5
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(100.714,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -46.16
S298 (cal/mol*K) = 37.29
G298 (kcal/mol) = -57.27
! Template reaction: Retroene ! Flux pairs: S(965), HCOOH(7); S(965), S(468); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(965)=HCOOH(7)+S(468) 6.598280e+17 -1.733 24.071
2408. S(966) ⇔ HCOOH(7) + S(468) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.6+10.8+11.1+11.2
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(34.2801,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -105.97
S298 (cal/mol*K) = 34.57
G298 (kcal/mol) = -116.27
! Template reaction: Retroene ! Flux pairs: S(966), HCOOH(7); S(966), S(468); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(966)=HCOOH(7)+S(468) 6.598280e+17 -1.733 8.193
2409. S(967) ⇔ HCOOH(7) + S(468) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.7+3.7+6.4+7.6
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(171.107,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -5.77
S298 (cal/mol*K) = 30.41
G298 (kcal/mol) = -14.83
! Template reaction: Retroene ! Flux pairs: S(967), HCOOH(7); S(967), S(468); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(967)=HCOOH(7)+S(468) 6.598280e+17 -1.733 40.895
2410. S(968) ⇔ HCOOH(7) + S(468) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+6.5+8.2+9.0
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(117.123,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -35.54
S298 (cal/mol*K) = 35.10
G298 (kcal/mol) = -46.00
! Template reaction: Retroene ! Flux pairs: S(968), HCOOH(7); S(968), S(468); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(968)=HCOOH(7)+S(468) 6.598280e+17 -1.733 27.993
2411. CH2OH(40) + S(934) ⇔ CH3OH(8) + S(468) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9.64e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -91.48
S298 (cal/mol*K) = -9.84
G298 (kcal/mol) = -88.54
! Template reaction: Disproportionation ! Flux pairs: CH2OH(40), CH3OH(8); S(934), S(468); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2OH(40)+S(934)=CH3OH(8)+S(468) 9.640000e+12 0.000 0.000
2412. CH2OH(40) + S(935) ⇔ CH3OH(8) + S(468) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.4+5.4+5.4
Arrhenius(A=(2.41e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H/NdNd_Rrad] for rate rule [C_rad/H2/O;C/H/NdNd_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -96.23
S298 (cal/mol*K) = -10.89
G298 (kcal/mol) = -92.98
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;C/H/NdNd_Rrad] for rate rule [C_rad/H2/O;C/H/NdNd_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation CH2OH(40)+S(935)=CH3OH(8)+S(468) 2.410000e+11 0.000 0.000
2413. CH3O(39) + S(934) ⇔ CH3OH(8) + S(468) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -100.18
S298 (cal/mol*K) = -6.13
G298 (kcal/mol) = -98.35
! Template reaction: Disproportionation ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O(39)+S(934)=CH3OH(8)+S(468) 4.820000e+13 0.000 0.000
2414. CH3O(39) + S(935) ⇔ CH3OH(8) + S(468) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H/NdNd_Rrad] for rate rule [O_rad/NonDeC;C/H/NdNd_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -104.93
S298 (cal/mol*K) = -7.18
G298 (kcal/mol) = -102.79
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H/NdNd_Rrad] for rate rule [O_rad/NonDeC;C/H/NdNd_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CH3O(39)+S(935)=CH3OH(8)+S(468) 1.210000e+13 0.000 0.000
2415. S(969) ⇔ HCOOCH3(9) + S(468) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -102.81
S298 (cal/mol*K) = 27.36
G298 (kcal/mol) = -110.96
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(969), S(468); S(969), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(969)=HCOOCH3(9)+S(468) 5.000000e+12 0.000 0.000
2416. S(970) ⇔ HCOOCH3(9) + S(468) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -108.18
S298 (cal/mol*K) = 22.41
G298 (kcal/mol) = -114.86
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(970), S(468); S(970), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(970)=HCOOCH3(9)+S(468) 5.000000e+12 0.000 0.000
2417. S(971) ⇔ HCOOCH3(9) + S(468) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -106.43
S298 (cal/mol*K) = 25.84
G298 (kcal/mol) = -114.13
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(971), S(468); S(971), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(971)=HCOOCH3(9)+S(468) 5.000000e+12 0.000 0.000
2418. S(972) ⇔ HCOOCH3(9) + S(468) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -156.92
S298 (cal/mol*K) = 26.12
G298 (kcal/mol) = -164.70
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(972), S(468); S(972), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(972)=HCOOCH3(9)+S(468) 5.000000e+12 0.000 0.000
2419. HCOOCH3(9) + S(468) ⇔ S(973) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.4-15.9-8.8-5.1
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(373.376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_Nd2] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO Ea raised from 371.7 to 373.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 88.84
S298 (cal/mol*K) = -47.90
G298 (kcal/mol) = 103.11
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: S(468), S(973); HCOOCH3(9), S(973); ! Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_Nd2] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO ! Ea raised from 371.7 to 373.4 kJ/mol to match endothermicity of reaction. HCOOCH3(9)+S(468)=S(973) 2.319000e-01 3.416 89.239
2420. HCOOCH3(9) + S(468) ⇔ S(974) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_Nd2] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 44.19
S298 (cal/mol*K) = -39.00
G298 (kcal/mol) = 55.81
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: S(468), S(974); HCOOCH3(9), S(974); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_Nd2] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO HCOOCH3(9)+S(468)=S(974) 2.319000e-01 3.416 77.107
2421. C2H3O2(44) + S(934) ⇔ HCOOCH3(9) + S(468) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9.64e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -95.42
S298 (cal/mol*K) = -10.18
G298 (kcal/mol) = -92.39
! Template reaction: Disproportionation ! Flux pairs: C2H3O2(44), S(468); S(934), HCOOCH3(9); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3O2(44)+S(934)=HCOOCH3(9)+S(468) 9.640000e+12 0.000 0.000
2422. C2H3O2(44) + S(935) ⇔ HCOOCH3(9) + S(468) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+5.4+5.4+5.4
Arrhenius(A=(2.41e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H/NdNd_Rrad] for rate rule [C_rad/H2/O;C/H/NdNd_Orad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -100.18
S298 (cal/mol*K) = -11.23
G298 (kcal/mol) = -96.83
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;C/H/NdNd_Rrad] for rate rule [C_rad/H2/O;C/H/NdNd_Orad] ! Euclidian distance = 1.0 ! family: Disproportionation C2H3O2(44)+S(935)=HCOOCH3(9)+S(468) 2.410000e+11 0.000 0.000
2423. CH3OCO(45) + S(934) ⇔ HCOOCH3(9) + S(468) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -95.07
S298 (cal/mol*K) = -10.56
G298 (kcal/mol) = -91.92
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3OCO(45)+S(934)=HCOOCH3(9)+S(468) 3.620000e+14 0.000 0.000
2424. CH3OCO(45) + S(935) ⇔ HCOOCH3(9) + S(468) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.2+6.2+6.2
Arrhenius(A=(3.12683e+06,'m^3/(mol*s)'), n=-0.0980952, Ea=(-0.337377,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H/NdNd_Rrad] for rate rule [CO_rad/NonDe;C/H/NdNd_Orad] Euclidian distance = 3.1622776601683795 family: Disproportionation""")
H298 (kcal/mol) = -99.82
S298 (cal/mol*K) = -11.61
G298 (kcal/mol) = -96.36
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H/NdNd_Rrad] for rate rule [CO_rad/NonDe;C/H/NdNd_Orad] ! Euclidian distance = 3.1622776601683795 ! family: Disproportionation CH3OCO(45)+S(935)=HCOOCH3(9)+S(468) 3.126831e+12 -0.098 -0.081
2425. S(890) + C2H5O2(65) ⇔ HCOOCH3(9) + S(468) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(5.94631e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;O_Csrad] for rate rule [C_rad/H2/CO;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -89.25
S298 (cal/mol*K) = -4.17
G298 (kcal/mol) = -88.01
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;O_Csrad] for rate rule [C_rad/H2/CO;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation S(890)+C2H5O2(65)=HCOOCH3(9)+S(468) 5.946310e+12 0.000 0.000
2426. S(931) + C2H5O2(65) ⇔ HCOOCH3(9) + S(468) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.41532e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -100.16
S298 (cal/mol*K) = -4.11
G298 (kcal/mol) = -98.93
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(931)+C2H5O2(65)=HCOOCH3(9)+S(468) 3.415318e+13 0.000 0.000
2427. S(890) + C2H5O2(66) ⇔ HCOOCH3(9) + S(468) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.3+6.3+6.3
Arrhenius(A=(2.0089e+06,'m^3/(mol*s)'), n=0, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;C/H2/Nd_Rrad] for rate rule [C_rad/H2/CO;C/H2/Nd_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -97.90
S298 (cal/mol*K) = -4.72
G298 (kcal/mol) = -96.49
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;C/H2/Nd_Rrad] for rate rule [C_rad/H2/CO;C/H2/Nd_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(890)+C2H5O2(66)=HCOOCH3(9)+S(468) 2.008897e+12 0.000 -0.043
2428. S(931) + C2H5O2(66) ⇔ HCOOCH3(9) + S(468) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -108.81
S298 (cal/mol*K) = -4.66
G298 (kcal/mol) = -107.42
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation S(931)+C2H5O2(66)=HCOOCH3(9)+S(468) 9.640000e+13 0.000 0.000
2429. S(975) ⇔ HCOOCH3(9) + S(468) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+7.4+8.8+9.5
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(99.522,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -46.97
S298 (cal/mol*K) = 39.28
G298 (kcal/mol) = -58.67
! Template reaction: Retroene ! Flux pairs: S(975), HCOOCH3(9); S(975), S(468); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(975)=HCOOCH3(9)+S(468) 6.598280e+17 -1.733 23.786
2430. S(976) ⇔ HCOOCH3(9) + S(468) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.6+10.9+11.1+11.2
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(33.6598,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -106.78
S298 (cal/mol*K) = 36.56
G298 (kcal/mol) = -117.68
! Template reaction: Retroene ! Flux pairs: S(976), HCOOCH3(9); S(976), S(468); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(976)=HCOOCH3(9)+S(468) 6.598280e+17 -1.733 8.045
2431. S(977) ⇔ HCOOCH3(9) + S(468) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.9+3.5+6.1+7.4
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(169.479,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -6.58
S298 (cal/mol*K) = 31.02
G298 (kcal/mol) = -15.82
! Template reaction: Retroene ! Flux pairs: S(977), HCOOCH3(9); S(977), S(468); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(977)=HCOOCH3(9)+S(468) 3.299140e+17 -1.733 40.506
2432. S(978) ⇔ HCOOCH3(9) + S(468) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+6.3+8.0+8.8
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(115.818,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -36.35
S298 (cal/mol*K) = 35.71
G298 (kcal/mol) = -46.99
! Template reaction: Retroene ! Flux pairs: S(978), HCOOCH3(9); S(978), S(468); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(978)=HCOOCH3(9)+S(468) 3.299140e+17 -1.733 27.681
2433. H*(10) + S(468) ⇔ SX(463) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(97.9961,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 23.42
S298 (cal/mol*K) = -24.80
G298 (kcal/mol) = 30.81
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(463); H*(10), SX(463); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+S(468)=SX(463) 5.000e-02 0.000 23.422 STICK
2434. H*(10) + S(468) ⇔ SX(979) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 11.89
S298 (cal/mol*K) = -24.70
G298 (kcal/mol) = 19.25
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(979); H*(10), SX(979); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+S(468)=SX(979) 5.000e-02 0.000 17.462 STICK
2435. OH*(12) + S(468) ⇔ SX(980) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 11.75
S298 (cal/mol*K) = -25.47
G298 (kcal/mol) = 19.34
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(980); OH*(12), SX(980); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+S(468)=SX(980) 5.000e-02 0.000 17.462 STICK
2436. OH*(12) + S(468) ⇔ SX(981) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(253.581,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 253.0 to 253.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 60.48
S298 (cal/mol*K) = -24.65
G298 (kcal/mol) = 67.82
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(981); OH*(12), SX(981); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 253.0 to 253.6 kJ/mol to match endothermicity of reaction. OH*(12)+S(468)=SX(981) 5.000e-02 0.000 60.607 STICK
2437. HCO*(16) + S(468) ⇔ SX(982) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(188.013,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 187.9 to 188.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 44.90
S298 (cal/mol*K) = -33.17
G298 (kcal/mol) = 54.78
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(982); HCO*(16), SX(982); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 187.9 to 188.0 kJ/mol to match endothermicity of reaction. HCO*(16)+S(468)=SX(982) 5.000e-02 0.000 44.936 STICK
2438. HCO*(16) + S(468) ⇔ SX(983) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(100.772,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 98.4 to 100.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.51
S298 (cal/mol*K) = -28.47
G298 (kcal/mol) = 31.99
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(983); HCO*(16), SX(983); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 98.4 to 100.8 kJ/mol to match endothermicity of reaction. HCO*(16)+S(468)=SX(983) 5.000e-02 0.000 24.085 STICK
2439. HCOO*(17) + S(468) ⇔ SX(984) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 4.15
S298 (cal/mol*K) = -31.95
G298 (kcal/mol) = 13.68
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(984); HCOO*(17), SX(984); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOO*(17)+S(468)=SX(984) 5.000e-02 0.000 17.462 STICK
2440. HCOO*(17) + S(468) ⇔ SX(985) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(134.653,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 129.3 to 134.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 30.91
S298 (cal/mol*K) = -32.21
G298 (kcal/mol) = 40.51
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(985); HCOO*(17), SX(985); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 129.3 to 134.7 kJ/mol to match endothermicity of reaction. HCOO*(17)+S(468)=SX(985) 5.000e-02 0.000 32.183 STICK
2441. COOH*(18) + S(468) ⇔ SX(986) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.66
S298 (cal/mol*K) = -38.30
G298 (kcal/mol) = 25.08
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(986); COOH*(18), SX(986); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+S(468)=SX(986) 5.000e-02 0.000 17.462 STICK
2442. COOH*(18) + S(468) ⇔ SX(987) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -0.80
S298 (cal/mol*K) = -33.47
G298 (kcal/mol) = 9.18
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(987); COOH*(18), SX(987); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+S(468)=SX(987) 5.000e-02 0.000 17.462 STICK
2443. CH3O*(20) + S(468) ⇔ SX(988) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(76.323,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 76.2 to 76.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.22
S298 (cal/mol*K) = -24.06
G298 (kcal/mol) = 25.39
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(988); CH3O*(20), SX(988); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 76.2 to 76.3 kJ/mol to match endothermicity of reaction. CH3O*(20)+S(468)=SX(988) 5.000e-02 0.000 18.242 STICK
2444. CH3O*(20) + S(468) ⇔ SX(989) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(259.85,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 259.1 to 259.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 61.94
S298 (cal/mol*K) = -23.18
G298 (kcal/mol) = 68.84
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(989); CH3O*(20), SX(989); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 259.1 to 259.8 kJ/mol to match endothermicity of reaction. CH3O*(20)+S(468)=SX(989) 5.000e-02 0.000 62.106 STICK
2445. CH3O2*(21) + S(468) ⇔ SX(990) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 10.21
S298 (cal/mol*K) = -32.39
G298 (kcal/mol) = 19.87
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(990); CH3O2*(21), SX(990); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3O2*(21)+S(468)=SX(990) 5.000e-02 0.000 17.462 STICK
2446. CH3O2*(21) + S(468) ⇔ SX(991) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(228.236,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 225.6 to 228.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 53.93
S298 (cal/mol*K) = -31.52
G298 (kcal/mol) = 63.32
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(991); CH3O2*(21), SX(991); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 225.6 to 228.2 kJ/mol to match endothermicity of reaction. CH3O2*(21)+S(468)=SX(991) 5.000e-02 0.000 54.550 STICK
2447. CO2X(51) + S(468) ⇔ SX(992) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(459.067,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 457.3 to 459.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 109.29
S298 (cal/mol*K) = -16.40
G298 (kcal/mol) = 114.17
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(992); CO2X(51), SX(992); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 457.3 to 459.1 kJ/mol to match endothermicity of reaction. CO2X(51)+S(468)=SX(992) 5.000e-02 0.000 109.720 STICK
2448. CO2X(51) + S(468) ⇔ SX(993) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(418.172,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 414.8 to 418.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 99.13
S298 (cal/mol*K) = -11.04
G298 (kcal/mol) = 102.42
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(993); CO2X(51), SX(993); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 414.8 to 418.2 kJ/mol to match endothermicity of reaction. CO2X(51)+S(468)=SX(993) 5.000e-02 0.000 99.946 STICK
2449. CO2X(51) + S(468) ⇔ SX(994) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(448.336,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 446.0 to 448.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 106.60
S298 (cal/mol*K) = -9.71
G298 (kcal/mol) = 109.49
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(994); CO2X(51), SX(994); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 446.0 to 448.3 kJ/mol to match endothermicity of reaction. CO2X(51)+S(468)=SX(994) 5.000e-02 0.000 107.155 STICK
2450. CO2X(51) + S(468) ⇔ SX(995) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(588.366,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 586.3 to 588.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 140.13
S298 (cal/mol*K) = -11.12
G298 (kcal/mol) = 143.45
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(995); CO2X(51), SX(995); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 586.3 to 588.4 kJ/mol to match endothermicity of reaction. CO2X(51)+S(468)=SX(995) 5.000e-02 0.000 140.623 STICK
2451. COX(60) + S(468) ⇔ SX(996) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(683.922,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 163.46
S298 (cal/mol*K) = -16.42
G298 (kcal/mol) = 168.36
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(996); COX(60), SX(996); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COX(60)+S(468)=SX(996) 5.000e-02 0.000 163.461 STICK
2452. COX(60) + S(468) ⇔ SX(997) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(438.566,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 436.2 to 438.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 104.26
S298 (cal/mol*K) = -9.27
G298 (kcal/mol) = 107.02
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(997); COX(60), SX(997); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 436.2 to 438.6 kJ/mol to match endothermicity of reaction. COX(60)+S(468)=SX(997) 5.000e-02 0.000 104.820 STICK
2453. CHOX2(61) + S(468) ⇔ SX(998) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(480.743,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 114.90
S298 (cal/mol*K) = -21.02
G298 (kcal/mol) = 121.16
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(998); CHOX2(61), SX(998); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(61)+S(468)=SX(998) 5.000e-02 0.000 114.900 STICK
2454. CHOX2(61) + S(468) ⇔ SX(999) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(574.189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 137.23
S298 (cal/mol*K) = -24.26
G298 (kcal/mol) = 144.46
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(999); CHOX2(61), SX(999); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(61)+S(468)=SX(999) 5.000e-02 0.000 137.234 STICK
2455. SX(53) + S(468) ⇔ SX(1000) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(420.861,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 420.6 to 420.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 100.53
S298 (cal/mol*K) = -13.34
G298 (kcal/mol) = 104.50
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(1000); SX(53), SX(1000); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 420.6 to 420.9 kJ/mol to match endothermicity of reaction. SX(53)+S(468)=SX(1000) 5.000e-02 0.000 100.588 STICK
2456. SX(53) + S(468) ⇔ SX(1001) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(416.217,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 414.7 to 416.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 99.12
S298 (cal/mol*K) = -7.23
G298 (kcal/mol) = 101.27
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(1001); SX(53), SX(1001); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 414.7 to 416.2 kJ/mol to match endothermicity of reaction. SX(53)+S(468)=SX(1001) 5.000e-02 0.000 99.478 STICK
2457. SX(53) + S(468) ⇔ SX(1002) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(407.584,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 407.4 to 407.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 97.37
S298 (cal/mol*K) = -10.66
G298 (kcal/mol) = 100.54
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(1002); SX(53), SX(1002); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 407.4 to 407.6 kJ/mol to match endothermicity of reaction. SX(53)+S(468)=SX(1002) 5.000e-02 0.000 97.415 STICK
2458. SX(53) + S(468) ⇔ SX(1003) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(618.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 147.86
S298 (cal/mol*K) = -10.95
G298 (kcal/mol) = 151.12
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(1003); SX(53), SX(1003); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond SX(53)+S(468)=SX(1003) 5.000e-02 0.000 147.860 STICK
2459. HOCOX(62) + S(468) ⇔ SX(1004) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(302.228,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 299.5 to 302.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 71.58
S298 (cal/mol*K) = -26.68
G298 (kcal/mol) = 79.53
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(1004); HOCOX(62), SX(1004); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 299.5 to 302.2 kJ/mol to match endothermicity of reaction. HOCOX(62)+S(468)=SX(1004) 5.000e-02 0.000 72.234 STICK
2460. HOCOX(62) + S(468) ⇔ SX(1005) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(512.831,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 510.8 to 512.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 122.08
S298 (cal/mol*K) = -26.96
G298 (kcal/mol) = 130.11
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(1005); HOCOX(62), SX(1005); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 510.8 to 512.8 kJ/mol to match endothermicity of reaction. HOCOX(62)+S(468)=SX(1005) 5.000e-02 0.000 122.570 STICK
2461. CH3OX(46) + S(468) ⇔ SX(1006) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(160.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 38.43
S298 (cal/mol*K) = -27.33
G298 (kcal/mol) = 46.58
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(1006); CH3OX(46), SX(1006); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3OX(46)+S(468)=SX(1006) 5.000e-02 0.000 38.431 STICK
2462. CH3OX(46) + S(468) ⇔ SX(1007) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(142.414,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 142.1 to 142.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 33.96
S298 (cal/mol*K) = -25.23
G298 (kcal/mol) = 41.48
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(1007); CH3OX(46), SX(1007); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 142.1 to 142.4 kJ/mol to match endothermicity of reaction. CH3OX(46)+S(468)=SX(1007) 5.000e-02 0.000 34.038 STICK
2463. CH3X(55) + S(468) ⇔ SX(1008) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(78.0199,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 18.65
S298 (cal/mol*K) = -36.80
G298 (kcal/mol) = 29.61
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(1008); CH3X(55), SX(1008); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3X(55)+S(468)=SX(1008) 5.000e-02 0.000 18.647 STICK
2464. CH3X(55) + S(468) ⇔ SX(1009) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(92.7208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 92.3 to 92.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.06
S298 (cal/mol*K) = -28.62
G298 (kcal/mol) = 30.59
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(1009); CH3X(55), SX(1009); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 92.3 to 92.7 kJ/mol to match endothermicity of reaction. CH3X(55)+S(468)=SX(1009) 5.000e-02 0.000 22.161 STICK
2465. CH3(38) + S(934) ⇔ CH4(41) + S(468) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(3.38515e+07,'m^3/(mol*s)'), n=-0.25, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -100.05
S298 (cal/mol*K) = -11.07
G298 (kcal/mol) = -96.75
! Template reaction: Disproportionation ! Flux pairs: CH3(38), CH4(41); S(934), S(468); ! Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3(38)+S(934)=CH4(41)+S(468) 3.385153e+13 -0.250 0.000
2466. CH3(38) + S(935) ⇔ CH4(41) + S(468) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.0+5.9+5.8
Arrhenius(A=(1.14422e+07,'m^3/(mol*s)'), n=-0.366667, Ea=(-0.0604356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;C/H/NdNd_Rrad] for rate rule [C_methyl;C/H/NdNd_Orad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -104.81
S298 (cal/mol*K) = -12.12
G298 (kcal/mol) = -101.19
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;C/H/NdNd_Rrad] for rate rule [C_methyl;C/H/NdNd_Orad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation CH3(38)+S(935)=CH4(41)+S(468) 1.144223e+13 -0.367 -0.014
2467. SX(57) + S(468) ⇔ SX(1010) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 16.52
S298 (cal/mol*K) = -29.29
G298 (kcal/mol) = 25.25
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(1010); SX(57), SX(1010); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond SX(57)+S(468)=SX(1010) 5.000e-02 0.000 17.462 STICK
2468. SX(57) + S(468) ⇔ SX(1011) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 12.05
S298 (cal/mol*K) = -27.19
G298 (kcal/mol) = 20.15
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(1011); SX(57), SX(1011); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond SX(57)+S(468)=SX(1011) 5.000e-02 0.000 17.462 STICK
2469. S(468) + SX(166) ⇔ SX(1012) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 14.17
S298 (cal/mol*K) = -35.69
G298 (kcal/mol) = 24.80
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(1012); SX(166), SX(1012); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond S(468)+SX(166)=SX(1012) 5.000e-02 0.000 17.462 STICK
2470. S(468) + SX(166) ⇔ SX(1013) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 12.40
S298 (cal/mol*K) = -28.86
G298 (kcal/mol) = 21.00
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(1013); SX(166), SX(1013); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond S(468)+SX(166)=SX(1013) 5.000e-02 0.000 17.462 STICK
2471. S(468) + SX(222) ⇔ SX(1014) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(79.3392,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 74.6 to 79.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.83
S298 (cal/mol*K) = -30.69
G298 (kcal/mol) = 26.97
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(1014); SX(222), SX(1014); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 74.6 to 79.3 kJ/mol to match endothermicity of reaction. S(468)+SX(222)=SX(1014) 5.000e-02 0.000 18.963 STICK
2472. S(468) + SX(222) ⇔ SX(1015) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.35
S298 (cal/mol*K) = -28.58
G298 (kcal/mol) = 21.87
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(1015); SX(222), SX(1015); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond S(468)+SX(222)=SX(1015) 5.000e-02 0.000 17.462 STICK
2473. CH3O2X(49) + S(468) ⇔ SX(1016) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 11.60
S298 (cal/mol*K) = -36.22
G298 (kcal/mol) = 22.40
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(1016); CH3O2X(49), SX(1016); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3O2X(49)+S(468)=SX(1016) 5.000e-02 0.000 17.462 STICK
2474. CH3O2X(49) + S(468) ⇔ SX(1017) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 9.84
S298 (cal/mol*K) = -29.39
G298 (kcal/mol) = 18.60
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(1017); CH3O2X(49), SX(1017); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3O2X(49)+S(468)=SX(1017) 5.000e-02 0.000 17.462 STICK
2475. CH3O2(64) + S(934) ⇔ CH4O2(178) + S(468) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.7e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/O2;O_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -92.59
S298 (cal/mol*K) = -12.67
G298 (kcal/mol) = -88.82
! Template reaction: Disproportionation ! Flux pairs: CH3O2(64), CH4O2(178); S(934), S(468); ! Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/O2;O_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O2(64)+S(934)=CH4O2(178)+S(468) 4.700000e+12 0.000 0.000
2476. CH3O2(64) + S(935) ⇔ CH4O2(178) + S(468) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(2.56e+07,'m^3/(mol*s)'), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;C/H/NdNd_Rrad] for rate rule [C_rad/H/O2;C/H/NdNd_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -97.35
S298 (cal/mol*K) = -13.72
G298 (kcal/mol) = -93.26
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;C/H/NdNd_Rrad] for rate rule [C_rad/H/O2;C/H/NdNd_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CH3O2(64)+S(935)=CH4O2(178)+S(468) 2.560000e+13 -0.350 0.000
2477. HOCH2O(47) + S(934) ⇔ CH4O2(178) + S(468) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -99.07
S298 (cal/mol*K) = -10.20
G298 (kcal/mol) = -96.03
! Template reaction: Disproportionation ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCH2O(47)+S(934)=CH4O2(178)+S(468) 4.820000e+13 0.000 0.000
2478. HOCH2O(47) + S(935) ⇔ CH4O2(178) + S(468) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H/NdNd_Rrad] for rate rule [O_rad/NonDeC;C/H/NdNd_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -103.82
S298 (cal/mol*K) = -11.25
G298 (kcal/mol) = -100.47
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H/NdNd_Rrad] for rate rule [O_rad/NonDeC;C/H/NdNd_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation HOCH2O(47)+S(935)=CH4O2(178)+S(468) 1.210000e+13 0.000 0.000
2479. CH2OX2(52) + S(468) ⇔ SX(1018) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(330.907,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 79.09
S298 (cal/mol*K) = -28.90
G298 (kcal/mol) = 87.70
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(1018); CH2OX2(52), SX(1018); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(52)+S(468)=SX(1018) 5.000e-02 0.000 79.089 STICK
2480. CH2OX2(52) + S(468) ⇔ SX(1019) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(254.018,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 253.8 to 254.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 60.67
S298 (cal/mol*K) = -20.79
G298 (kcal/mol) = 66.86
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(1019); CH2OX2(52), SX(1019); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 253.8 to 254.0 kJ/mol to match endothermicity of reaction. CH2OX2(52)+S(468)=SX(1019) 5.000e-02 0.000 60.712 STICK
2481. CH2OX2(52) + S(468) ⇔ SX(1020) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(234.792,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 56.12
S298 (cal/mol*K) = -25.65
G298 (kcal/mol) = 63.76
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(1020); CH2OX2(52), SX(1020); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(52)+S(468)=SX(1020) 5.000e-02 0.000 56.117 STICK
2482. CH2OX2(52) + S(468) ⇔ SX(1021) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(464.092,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 110.92
S298 (cal/mol*K) = -19.97
G298 (kcal/mol) = 116.87
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(1021); CH2OX2(52), SX(1021); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(52)+S(468)=SX(1021) 5.000e-02 0.000 110.921 STICK
2483. S(934) + S(613) ⇔ S(468) + OCCO(437) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.7e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/CsO;O_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -92.45
S298 (cal/mol*K) = -7.69
G298 (kcal/mol) = -90.16
! Template reaction: Disproportionation ! Flux pairs: S(613), OCCO(437); S(934), S(468); ! Estimated using template [C_sec_rad;O_Csrad] for rate rule [C_rad/H/CsO;O_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(934)+S(613)=S(468)+OCCO(437) 4.700000e+12 0.000 0.000
2484. S(935) + S(613) ⇔ S(468) + OCCO(437) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.3
Arrhenius(A=(2.56e+07,'m^3/(mol*s)'), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_sec_rad;C/H/NdNd_Rrad] for rate rule [C_rad/H/CsO;C/H/NdNd_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -97.20
S298 (cal/mol*K) = -8.74
G298 (kcal/mol) = -94.60
! Template reaction: Disproportionation ! Estimated using template [C_sec_rad;C/H/NdNd_Rrad] for rate rule [C_rad/H/CsO;C/H/NdNd_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation S(935)+S(613)=S(468)+OCCO(437) 2.560000e+13 -0.350 0.000
2485. S(934) + S(612) ⇔ S(468) + OCCO(437) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -103.19
S298 (cal/mol*K) = -3.99
G298 (kcal/mol) = -102.00
! Template reaction: Disproportionation ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(934)+S(612)=S(468)+OCCO(437) 4.820000e+13 0.000 0.000
2486. S(935) + S(612) ⇔ S(468) + OCCO(437) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.21e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H/NdNd_Rrad] for rate rule [O_rad/NonDeC;C/H/NdNd_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -107.94
S298 (cal/mol*K) = -5.04
G298 (kcal/mol) = -106.44
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H/NdNd_Rrad] for rate rule [O_rad/NonDeC;C/H/NdNd_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation S(935)+S(612)=S(468)+OCCO(437) 1.210000e+13 0.000 0.000
2487. SX(449) + S(468) ⇔ SX(1022) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(86.2808,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 85.7 to 86.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 20.48
S298 (cal/mol*K) = -34.56
G298 (kcal/mol) = 30.78
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(1022); SX(449), SX(1022); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 85.7 to 86.3 kJ/mol to match endothermicity of reaction. SX(449)+S(468)=SX(1022) 5.000e-02 0.000 20.622 STICK
2488. SX(449) + S(468) ⇔ SX(1023) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(104.009,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 101.9 to 104.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 24.35
S298 (cal/mol*K) = -29.83
G298 (kcal/mol) = 33.24
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(1023); SX(449), SX(1023); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 101.9 to 104.0 kJ/mol to match endothermicity of reaction. SX(449)+S(468)=SX(1023) 5.000e-02 0.000 24.859 STICK
2489. SX(197) + S(468) ⇔ SX(1024) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(91.2366,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 88.8 to 91.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.22
S298 (cal/mol*K) = -35.02
G298 (kcal/mol) = 31.65
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(1024); SX(197), SX(1024); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 88.8 to 91.2 kJ/mol to match endothermicity of reaction. SX(197)+S(468)=SX(1024) 5.000e-02 0.000 21.806 STICK
2490. SX(197) + S(468) ⇔ SX(1025) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -0.51
S298 (cal/mol*K) = -29.57
G298 (kcal/mol) = 8.30
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(1025); SX(197), SX(1025); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond SX(197)+S(468)=SX(1025) 5.000e-02 0.000 17.462 STICK
2491. SX(199) + S(468) ⇔ SX(1026) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(102.526,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 101.0 to 102.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 24.13
S298 (cal/mol*K) = -31.85
G298 (kcal/mol) = 33.62
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(1026); SX(199), SX(1026); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 101.0 to 102.5 kJ/mol to match endothermicity of reaction. SX(199)+S(468)=SX(1026) 5.000e-02 0.000 24.504 STICK
2492. SX(199) + S(468) ⇔ SX(1027) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 2.40
S298 (cal/mol*K) = -26.40
G298 (kcal/mol) = 10.27
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(1027); SX(199), SX(1027); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond SX(199)+S(468)=SX(1027) 5.000e-02 0.000 17.462 STICK
2493. SX(403) + S(468) ⇔ SX(1028) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(130.44,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 127.4 to 130.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 30.45
S298 (cal/mol*K) = -22.54
G298 (kcal/mol) = 37.16
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(1028); SX(403), SX(1028); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 127.4 to 130.4 kJ/mol to match endothermicity of reaction. SX(403)+S(468)=SX(1028) 5.000e-02 0.000 31.176 STICK
2494. SX(403) + S(468) ⇔ SX(1029) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(103.399,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 100.0 to 103.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.91
S298 (cal/mol*K) = -16.68
G298 (kcal/mol) = 28.88
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(1029); SX(403), SX(1029); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 100.0 to 103.4 kJ/mol to match endothermicity of reaction. SX(403)+S(468)=SX(1029) 5.000e-02 0.000 24.713 STICK
2495. SX(450) + S(468) ⇔ SX(1030) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(74.8798,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 73.9 to 74.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.65
S298 (cal/mol*K) = -34.92
G298 (kcal/mol) = 28.06
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(1030); SX(450), SX(1030); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 73.9 to 74.9 kJ/mol to match endothermicity of reaction. SX(450)+S(468)=SX(1030) 5.000e-02 0.000 17.897 STICK
2496. SX(450) + S(468) ⇔ SX(1031) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(92.6082,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 90.0 to 92.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.52
S298 (cal/mol*K) = -30.19
G298 (kcal/mol) = 30.52
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: S(468), SX(1031); SX(450), SX(1031); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 90.0 to 92.6 kJ/mol to match endothermicity of reaction. SX(450)+S(468)=SX(1031) 5.000e-02 0.000 22.134 STICK
2497. S(1032) ⇔ S(468) + S(468) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -105.52
S298 (cal/mol*K) = 33.28
G298 (kcal/mol) = -115.44
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1032), S(468); S(1032), S(468); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1032)=S(468)+S(468) 5.000000e+12 0.000 0.000
2498. S(1033) ⇔ S(468) + S(468) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -111.84
S298 (cal/mol*K) = 21.66
G298 (kcal/mol) = -118.30
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1033), S(468); S(1033), S(468); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1033)=S(468)+S(468) 5.000000e+12 0.000 0.000
2499. S(1034) ⇔ S(468) + S(468) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -162.34
S298 (cal/mol*K) = 21.95
G298 (kcal/mol) = -168.88
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(1034), S(468); S(1034), S(468); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(1034)=S(468)+S(468) 5.000000e+12 0.000 0.000
2500. S(468) + S(468) ⇔ S(1035) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -37.2-16.4-9.3-5.5
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(378.086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_Nd2;mb_CO_Nd2] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO Ea raised from 376.9 to 378.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 90.09
S298 (cal/mol*K) = -54.83
G298 (kcal/mol) = 106.43
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: S(468), S(1035); S(468), S(1035); ! Estimated using template [CO;mb_CO] for rate rule [CO_Nd2;mb_CO_Nd2] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO ! Ea raised from 376.9 to 378.1 kJ/mol to match endothermicity of reaction. S(468)+S(468)=S(1035) 1.159500e-01 3.416 90.365
2501. S(468) + S(468) ⇔ S(1036) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_Nd2;mb_OC_Nd2] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 48.21
S298 (cal/mol*K) = -41.72
G298 (kcal/mol) = 60.65
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: S(468), S(1036); S(468), S(1036); ! Estimated using template [CO;doublebond] for rate rule [CO_Nd2;mb_OC_Nd2] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO S(468)+S(468)=S(1036) 1.159500e-01 3.416 77.107
2502. S(890) + S(934) ⇔ S(468) + S(468) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.1+7.1+7.1
Arrhenius(A=(1.18926e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;O_Csrad] for rate rule [C_rad/H2/CO;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -94.55
S298 (cal/mol*K) = -8.63
G298 (kcal/mol) = -91.98
! Template reaction: Disproportionation ! Flux pairs: S(890), S(468); S(934), S(468); ! Estimated using template [C_pri_rad;O_Csrad] for rate rule [C_rad/H2/CO;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(890)+S(934)=S(468)+S(468) 1.189262e+13 0.000 0.000
2503. S(890) + S(935) ⇔ S(468) + S(468) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+5.7+5.7+5.7
Arrhenius(A=(541837,'m^3/(mol*s)'), n=0, Ea=(-0.181307,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;C/H/NdNd_Rrad] for rate rule [C_rad/H2/CO;C/H/NdNd_Orad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -99.30
S298 (cal/mol*K) = -9.68
G298 (kcal/mol) = -96.42
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;C/H/NdNd_Rrad] for rate rule [C_rad/H2/CO;C/H/NdNd_Orad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation S(890)+S(935)=S(468)+S(468) 5.418372e+11 0.000 -0.043
2504. S(931) + S(934) ⇔ S(468) + S(468) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6.83064e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -105.46
S298 (cal/mol*K) = -8.57
G298 (kcal/mol) = -102.90
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation S(931)+S(934)=S(468)+S(468) 6.830637e+13 0.000 0.000
2505. S(931) + S(935) ⇔ S(468) + S(468) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.42e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H/NdNd_Rrad] for rate rule [O_rad/OneDe;C/H/NdNd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -110.21
S298 (cal/mol*K) = -9.62
G298 (kcal/mol) = -107.35
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H/NdNd_Rrad] for rate rule [O_rad/OneDe;C/H/NdNd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(931)+S(935)=S(468)+S(468) 2.420000e+13 0.000 0.000
2506. S(1037) ⇔ S(468) + S(468) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+7.3+8.6+9.3
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(96.7191,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -48.90
S298 (cal/mol*K) = 32.73
G298 (kcal/mol) = -58.65
! Template reaction: Retroene ! Flux pairs: S(1037), S(468); S(1037), S(468); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(1037)=S(468)+S(468) 3.299140e+17 -1.733 23.116
2507. S(1038) ⇔ S(468) + S(468) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.7+4.2+6.7+7.9
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(161.526,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -10.61
S298 (cal/mol*K) = 32.37
G298 (kcal/mol) = -20.25
! Template reaction: Retroene ! Flux pairs: S(1038), S(468); S(1038), S(468); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(1038)=S(468)+S(468) 6.598280e+17 -1.733 38.606
2508. S(1039) ⇔ S(468) + S(468) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.5+10.6+10.9+11.0
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(32.2112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -108.71
S298 (cal/mol*K) = 30.00
G298 (kcal/mol) = -117.65
! Template reaction: Retroene ! Flux pairs: S(1039), S(468); S(1039), S(468); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(1039)=S(468)+S(468) 3.299140e+17 -1.733 7.699
2509. S(1040) ⇔ S(468) + S(468) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+6.9+8.5+9.2
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(109.467,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -40.37
S298 (cal/mol*K) = 37.06
G298 (kcal/mol) = -51.42
! Template reaction: Retroene ! Flux pairs: S(1040), S(468); S(1040), S(468); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(1040)=S(468)+S(468) 6.598280e+17 -1.733 26.163